Cytidine (CED0001243)

Record Information

Version

1.0

Creation Date

2016-05-25 18:09:44 UTC

Update Date

2026-05-14 17:27:09 UTC

Accession Number

CHEM021675

Identification

Common Name

Cytidine

Class

Small Molecule

Description

Cytidine belongs to the pyrimidine nucleosides, a class of nucleosides, nucleotides, and analogues within the organic compounds. It has the chemical formula C9H13N3O5 and an average molecular weight of 243.22 g/mol. In industrial applications, the compound is utilized as a humectant, as well as a softener and conditioner. Cytidine is found in or released from 16 recorded sources across several categories. Within food, food processing and cookware, it is associated with fermentation processes for beer, the preparation of malt, wort, and wine or sparkling wine, and food preservation. In the sector of electrical and electronic equipment, it is linked to electrodes, hybrid capacitors, electric switches, electrically stimulated smoking devices, and conductors or conductive bodies characterised by the conductive materials. Additionally, it is found in household cleaning and consumer products, including soap detergents, tobacco smoke filters, cigar cigarettes, pipe accessories, and other smoking requisites. Regarding its biological activity, cytidine has one recorded protein target, which is uridine-cytidine kinase 2 (UCK2).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-beta-D-Arabinofuranosylcytosine	ChEBI
4-Amino-1-beta-D-arabinofuranosyl-2(1H)-pyrimidinone	ChEBI
Ara-C	ChEBI
Arabinocytosine	ChEBI
Arabinoside C	ChEBI
Citarabina	ChEBI
Cytarabinum	ChEBI
Cytosine arabinoside	ChEBI
Cytosine-1-beta-D-arabinofuranoside	ChEBI
Cytosine-beta-D-arabinofuranoside	ChEBI
Depocyt	Kegg
1-b-D-Arabinofuranosylcytosine	Generator
1-Β-D-arabinofuranosylcytosine	Generator
4-Amino-1-b-D-arabinofuranosyl-2(1H)-pyrimidinone	Generator
4-Amino-1-β-D-arabinofuranosyl-2(1H)-pyrimidinone	Generator
Cytosine-1-b-D-arabinofuranoside	Generator
Cytosine-1-β-D-arabinofuranoside	Generator
Cytosine-b-D-arabinofuranoside	Generator
Cytosine-β-D-arabinofuranoside	Generator
(beta-D-Arabinofuranosyl)cytosine	HMDB
1-Arabinofuranosylcytosine	HMDB
1-beta -D-Arabinofaranosylcytosine	HMDB
1-beta -D-Arabinofuranosyl-4-amino-2(1H)pyrimidinone	HMDB
1-beta -D-Arabinofuranosylcytosine	HMDB
1-beta-D-Arabinofaranosylcytosine	HMDB
1-beta-D-Arabinofuranosyl-4-amino-2(1H)pyrimidinone	HMDB
1-beta-D-Arabinofuranosyl-cytosine	HMDB
1-beta-D-Arabinofuranosylcytosine, cytosine arabinoside	HMDB
1-beta-D-Arabinosyl-cytosine	HMDB
1-beta-D-Arabinosylcytosine	HMDB
1beta -Arabinofuranasylcytosine	HMDB
1beta -D-Arabinofuranosylcytosine	HMDB
1beta -D-Arabinosylcytosine	HMDB
1beta-Arabinofuranasylcytosine	HMDB
1beta-D-Arabinofuranosylcytosine	HMDB
1beta-D-Arabinosylcytosine	HMDB
2(1H)-Pyrimidinone, 4-amino-1- -D-arabinofuranosyl	HMDB
4-Amino-1-arabinofuranosyl-2-oxo-1,2-dihydropyrimidin	HMDB
4-Amino-1-arabinofuranosyl-2-oxo-1,2-dihydropyrimidine	HMDB
4-Amino-1-b-D-arabinofuranosyl-2-(1H)-pyrimidinone	HMDB
4-Amino-1-beta-D-arabinofuranosylpyrimidin-2(1H)-one	HMDB
Alexan	HMDB
Arabinocytidine	HMDB
Arabinofuranosylcytosine	HMDB
Arabinosylcytosine	HMDB
Arabitin	HMDB
AraC	HMDB
Aracytidine	HMDB
Aracytin	HMDB
Aracytine	HMDB
Arafcyt	HMDB
beta -Arabinosylcytosine	HMDB
beta -Cytosine arabinoside	HMDB
beta -D-Arabinosylcytosine	HMDB
beta-Ara c	HMDB
beta-Arabinosylcytosine	HMDB
beta-Cytosine arabinoside	HMDB
beta-D-Arabinosylcytosine	HMDB
Cytarabin	HMDB
Cytarabina	HMDB
Cytarabine liposome injection	HMDB
Cytarabinoside	HMDB
Cytonal	HMDB
Cytosar	HMDB
Cytosar-u	HMDB
Cytosine 1-beta-D-arabinofuranoside	HMDB
Cytosine arabinofuranoside	HMDB
Cytosine arabinose	HMDB
Cytosine beta-D-arabinofuranoside	HMDB
Cytosine beta-D-arabinoside	HMDB
Cytosine, beta -D-arabinoside	HMDB
Cytosine, beta-D-arabinoside	HMDB
Cytosine-1-beta-D-arabinofuranoside hydrochloride	HMDB
Cytosine-beta -arabinoside	HMDB
Cytosine-beta -D-arabinofuranoside	HMDB
Cytosine-beta-arabinoside	HMDB
Cytosinearabinoside	HMDB
Depocyte	HMDB
Erpalfa	HMDB
Iretin	HMDB
Spongocytidine	HMDB
Tarabine	HMDB
Udicil	HMDB
Arabinoside, cytosine	HMDB
CytosarU	HMDB
Hydrochloride, cytarabine	HMDB
Cytarabine hydrochloride	HMDB
Cytosar u	HMDB
Ara C	HMDB
beta Ara C	HMDB
Cytarabine	MeSH

Chemical Formula

C₉H₁₃N₃O₅

Average Molecular Mass

243.217 g/mol

Monoisotopic Mass

243.086 g/mol

CAS Registry Number

65-46-3

IUPAC Name

4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one

Traditional Name

cytarabine

SMILES

NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

InChI Identifier

InChI=1S/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1

InChI Key

UHDGCWIWMRVCDJ-XVFCMESISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidine nucleosides. Pyrimidine nucleosides are compounds comprising a pyrimidine base attached to a ribosyl or deoxyribosyl moiety.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Pyrimidine nucleosides

Sub Class

Not Available

Direct Parent

Pyrimidine nucleosides

Alternative Parents

Substituents

Pyrimidine nucleoside
Glycosyl compound
N-glycosyl compound
Pentose monosaccharide
Aminopyrimidine
Pyrimidone
Hydropyrimidine
Monosaccharide
Pyrimidine
Imidolactam
Tetrahydrofuran
Heteroaromatic compound
Secondary alcohol
Oxacycle
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Primary alcohol
Organic oxide
Organooxygen compound
Organonitrogen compound
Amine
Alcohol
Organopnictogen compound
Organic oxygen compound
Primary amine
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

monosaccharide derivative (CHEBI:28680 )
beta-D-arabinoside (CHEBI:28680 )
pyrimidine nucleoside (CHEBI:28680 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	43.8 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-2.8	ChemAxon
logS	-0.74	ALOGPS
pKa (Strongest Acidic)	12.55	ChemAxon
pKa (Strongest Basic)	-0.062	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	128.61 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	54.54 m³·mol⁻¹	ChemAxon
Polarizability	22.53 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum	splash10-0zfr-2951000000-7baf0e1ea8b1a34362e2	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0g4j-2980000000-9337623aef7fec22dd97	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0zfr-2951000000-7baf0e1ea8b1a34362e2	Not Available	View Spectrum
GC-MS	GC-MS Spectrum	splash10-0g4j-2980000000-9337623aef7fec22dd97	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-05dl-9420000000-f2b3f5707444409e125d	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-0083-6964300000-64e7e138ddd30a0aec2c	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0900000000-177050786fcbfaf2d270	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0900000000-1251248af66dca3401e2	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-6900000000-c6b010a1d3e65a0942ee	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0590100000-94eb2baae24aa405b1ba	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-9000000000-8155621584c25975ffa1	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0900000000-5065bc83a32bee37d07c	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0590200000-4d5dc5376c40d083efbe	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-0900000000-6ea86f62a48910b456a0	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0900000000-5c93b66b8899a4d3ce06	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0090000000-f0e6ac0bacdbef1206b0	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000f-0090010000-1cf915fa4dfb86b5861b	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0900000000-6bb7990f165932decea7	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0090000000-0b7dc368d61ee31afb78	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000l-0090020000-fa04fb11f98259c403b6	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0190172001-0671df3c315b8af9e13f	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0900000000-8aa3fec051a7d9807888	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0090000000-0563823e8f3a9def519a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0028900000-f4b6c319a7e9fb17df2e	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-01ox-0590000000-d5d20f84ab30e96c30f6	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0930000000-c4d3377790616b8b7869	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-1930000000-faec28788ea577988b82	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4l-1940000000-c764d3c5062e8e006160	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0900000000-a9b5ac547307bf0a568d	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0090000000-0b7dc368d61ee31afb78	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-0900000000-f8f5ef34bbf74fff6bdd	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0090000000-0563823e8f3a9def519a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-1930000000-faec28788ea577988b82	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0900000000-44127be30ae72f570759	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-9000000000-8155621584c25975ffa1	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0900000000-5065bc83a32bee37d07c	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0900000000-5c93b66b8899a4d3ce06	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0006-0090000000-f0e6ac0bacdbef1206b0	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-01ox-0590000000-d5d20f84ab30e96c30f6	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0930000000-c4d3377790616b8b7869	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-1900000000-8f97a83b6ee135418ade	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0900000000-e55d6013e0a86bef6bdd	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0900000000-0a7472b54fa6077fae2e	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4l-4900000000-7b0b1f12059c8dd9da86	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-1910000000-6ae2c0a8f35add886bef	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-1900000000-293330ce963e98a2858c	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-7900000000-dd398d9ae6f0e5a1e396	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0900000000-72397ea518cdbc08619a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-7900000000-9e388a4025049f896ae0	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0900000000-270f6be1c8483ea4cac0	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0900000000-44127be30ae72f570759	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4l-1940000000-0a17bfb2b98192bb3997	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-1900000000-ddccd8833df064b507ca	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0900000000-35059464b76ee59cb298	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0920000000-dd7d1c0225217dbc2dc0	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4l-2930000000-ffdb206a335ecbbf5078	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000x-9100000000-8b694532f4f1780f0523	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-1900000000-e19c7a50140e37c732a1	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0900000000-182d177d8080c72cfaee	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4l-9800000000-e715e08ab80a4ce28036	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-1900000000-29cea719b46685a13a5a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0900000000-69cd65eb16597103d88b	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0900000000-b31a7c491eb162ce2146	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00kf-9300000000-aed16b29522bc26e6f55	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-2900000000-a5c8fd378271431ed521	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03dl-6900000000-f9ec17e7c0d09446b353	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03dj-9400000000-149ab701c805ea3aced0	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-03di-0900000000-bb1acc61cdcdfa8b2d18	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00l6-9000000000-6d4b5016e907d0591faa	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-1900000000-5bf8bb2bf3be78691e59	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0910000000-9575881412c4c94a7eae	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-5900000000-2cb5f7e3dbd7baa35b56	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03dj-9600000000-7d281b2b2d57c8786e11	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01ox-0960000000-db9207082a1fabf42dae	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03xs-4910000000-c89de30dd376cbcb3b66	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kf-9200000000-5715839499753b91f845	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-61fe3ac4032a2baf1b89	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-2900000000-230b224d4d0dd71d0a49	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-02t9-9200000000-7262e80c4fe078b890fc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-2900000000-66dec45988a096cc3483	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01ox-9500000000-b720a4ccd5f07556b646	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9100000000-689afd3b90b01793f198	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2787.0	Log mg/kg	[1600:5000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
511	Conductors Or Conductive Bodies Characterised By The Conductive Materials	Electrical & Electronic Equipment	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
518	Electrically Stimulated Smoking Devices	Electrical & Electronic Equipment	Not Available
519	Electrodes	Electrical & Electronic Equipment	Not Available
524	Hybrid Capacitors	Electrical & Electronic Equipment	Not Available
544	Fermentation Processes For Beer	Food, food processing & cookware	Not Available
545	Food Preservation	Food, food processing & cookware	Not Available
547	Preparation Of Malt	Food, food processing & cookware	Not Available
549	Preparation Of Wine Or Sparkling Wine	Food, food processing & cookware	Not Available
550	Preparation Of Wort	Food, food processing & cookware	Not Available
552	Processing Meats	Food, food processing & cookware	Not Available
556	Cigar Cigarettes	Household cleaning & consumer products	Not Available
560	Other Smoking Requisites	Household cleaning & consumer products	Not Available
562	Pipe Accessories	Household cleaning & consumer products	Not Available
563	Soap Detergents	Household cleaning & consumer products	Not Available
569	Tobacco Smoke Filters	Household cleaning & consumer products	Not Available
580	Manufacture Preparation Of Tobacco Products	Industrial manufacturing & chemical processing	Not Available
603	Nematocides	Agriculture & land management	Not Available
606	Plant Growth Regulators	Agriculture & land management	Not Available
610	Aftersun Products	Personal care & cosmetics	Not Available
611	Anti Perspirants Or Body Deoderants	Personal care & cosmetics	Not Available
613	Depilatories	Personal care & cosmetics	Not Available
614	Essential Oils Or Perfumes	Personal care & cosmetics	Not Available
615	Eye Makeup Products	Personal care & cosmetics	Not Available
618	Lip Makeup Products	Personal care & cosmetics	Not Available
632	Apparel	Textiles, leather & furnishings	Not Available
650	Purses Luggage Hand Bags	Textiles, leather & furnishings	Not Available
657	Surface Finishing Of Leather	Textiles, leather & furnishings	Not Available
662	Yarns Or Threads	Textiles, leather & furnishings	Not Available

Pathways

9 pathways

Pyrimidine Metabolism

beta-Ureidopropionase Deficiency

UMP Synthase Deficiency (Orotic Aciduria)

Dihydropyrimidinase Deficiency

MNGIE (Mitochondrial Neurogastrointestinal Encephalopathy)

beta-Ureidopropionase Deficiency

UMP Synthase Deficiency (Orotic Aciduria)

Dihydropyrimidinase Deficiency

MNGIE (Mitochondrial Neurogastrointestinal Encephalopathy)

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Tyrosine--tRNA ligase	P0AGJ9	Escherichia coli (strain K12)	Predicted (SEA)	0.0778492
Click to view 3D structure	Reverse transcriptase/RNaseH	Q72547	Human immunodeficiency virus 1	Predicted (SEA)	2.41333
Click to view 3D structure	Cytidine deaminase	P32320	Humans	Predicted (SEA)	0.155698
Click to view 3D structure	4-diphosphocytidyl-2-C-methyl-D-erythritol kinase	P62615	Escherichia coli (strain K12)	Predicted (SEA)	0.0778492
Click to view 3D structure	Adenosine kinase	P55263	Humans	Predicted (SEA)	1.94623
Click to view 3D structure	Adenosine receptor A1	P25099	Rattus norvegicus	Predicted (SEA)	41.9607
Click to view 3D structure	Cytidine deaminase	P56389	Mus musculus	Predicted (SEA)	0.0778492
Click to view 3D structure	Adenosine kinase	A5U4N0	Mycobacterium tuberculosis (strain ATCC 25177 / H37Ra)	Predicted (SEA)	1.71268
Click to view 3D structure	Adenosine receptor A3	P0DMS8	Humans	Predicted (SEA)	46.6317
Click to view 3D structure	Adenosine receptor A2a	P30543	Rattus norvegicus	Predicted (SEA)	42.5835
Click to view 3D structure	Adenosine kinase	P9WID4	Mycobacterium tuberculosis (strain CDC 1551 / Oshkosh)	Predicted (SEA)	0.544945
Click to view 3D structure	Solute carrier family 28 member 3	Q9HAS3	Humans	Predicted (SEA)	0.233548
Click to view 3D structure	Adenosine receptor A1	P30542	Humans	Predicted (SEA)	47.5659
Click to view 3D structure	Adenosine deaminase	P56658	Bos taurus	Predicted (SEA)	4.9045
Click to view 3D structure	Heat shock protein HSP 90-alpha	P07900	Humans	Predicted (SEA)	22.6541
Click to view 3D structure	Endoplasmin	P14625	Humans	Predicted (SEA)	18.2946
Click to view 3D structure	Adenosine receptor A2a	P29274	Humans	Predicted (SEA)	55.1172
Click to view 3D structure	Adenosine receptor A3	P28647	Rattus norvegicus	Predicted (SEA)	31.3732
Click to view 3D structure	Adenosine receptor A1	P47745	Cavia porcellus	Predicted (SEA)	19.3066
Click to view 3D structure	Ribonuclease pancreatic	P61823	Bos taurus	Predicted (SEA)	2.10193
Click to view 3D structure	Adenosine receptor A2b	P29275	Humans	Predicted (SEA)	57.4527
Click to view 3D structure	Adenosine kinase	P9WID5	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	11.2103
Click to view 3D structure	Adenosine receptor A1	P28190	Bos taurus	Predicted (SEA)	33.553
Click to view 3D structure	Adenosine receptor A1	Q60612	Mus musculus	Predicted (SEA)	23.1212
Click to view 3D structure	P2Y purinoceptor 6	Q15077	Humans	Predicted (SEA)	7.78492