[(2r,3r,5r)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate (CED0221362)

Record Information

Version

1.0

Creation Date

2026-08-25 10:13:02 UTC

Update Date

2026-08-25 10:13:02 UTC

Accession Number

CHEM263189

Identification

Common Name

[(2r,3r,5r)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate

Class

Small Molecule

Description

[(2r,3r,5r)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate belongs to the pyrimidines and pyrimidine derivatives, a subclass of diazines within the organic compounds. This organoheterocyclic compound has the chemical formula C9H12F2N3O7P and an average molecular weight of 343.18 g/mol. It has been recorded as being found in or released from electrical and electronic equipment, specifically X ray tubes.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₁₂F₂N₃O₇P

Average Molecular Mass

343.180 g/mol

Monoisotopic Mass

343.038 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C9H12F2N3O7P/c10-9(11)6(15)4(3-20-22(17,18)19)21-7(9)14-2-1-5(12)13-8(14)16/h1-2,4,6-7,15H,3H2,(H2,12,13,16)(H2,17,18,19)/t4-,6-,7-/m1/s1

InChI Key

KNTREFQOVSMROS-QPPQHZFASA-N

Chemical Taxonomy

Classification

Not classified

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

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-002b-9600000000-361468008af9f6209148	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-0900000000-6d3f0c5e7232f9e30c94	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03di-4900000000-52e98e2aae9bcdc877f4	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03xs-9400000000-654a2ed37489d1aef05f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03fs-5932000000-7c7bda96fb9632644be1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-9000000000-efde39c455f781137061	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-9000000000-fd1bbe78368fde9d4fc3	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
6341.0	Log mg/kg	[3600:11000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
540	X Ray Tubes	Electrical & Electronic Equipment	Not Available

Pathways

3 pathways

Gemcitabine Action Pathway (old)

Gemcitabine Metabolism Pathway (old)

Gemcitabine Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Thymidylate synthase	P00469	Lactobacillus casei	Predicted (SEA)	11.5217
Click to view 3D structure	Thymidylate synthase	Q2TA32	Bos taurus	Predicted (SEA)	3.11397
Click to view 3D structure	P2Y purinoceptor 4	P51582	Humans	Predicted (SEA)	10.4318
Click to view 3D structure	Orotidine phosphate decarboxylase	Q8T6J6	Plasmodium falciparum	Predicted (SEA)	6.30579
Click to view 3D structure	5-hydroxymethyl-dUMP N-hydrolase	O35820	Rattus norvegicus	Predicted (SEA)	22.4984
Click to view 3D structure	P2Y purinoceptor 6	Q15077	Humans	Predicted (SEA)	10.7432
Click to view 3D structure	AMP deaminase 1	P81072	Oryctolagus cuniculus	Predicted (SEA)	4.51525
Click to view 3D structure	Multifunctional protein ADE2	P38024	Gallus gallus	Predicted (SEA)	7.16213
Click to view 3D structure	P2Y purinoceptor 14	Q15391	Humans	Predicted (SEA)	16.8933
Click to view 3D structure	P2Y purinoceptor 1	P47900	Humans	Predicted (SEA)	55.74
Click to view 3D structure	P2Y purinoceptor 2	P41232	Rattus norvegicus	Predicted (SEA)	8.25202
Click to view 3D structure	Reverse transcriptase/RNaseH	Q72547	Human immunodeficiency virus 1	Predicted (SEA)	33.6309
Click to view 3D structure	P2Y purinoceptor 1	P49652	Meleagris gallopavo	Predicted (SEA)	37.1341
Click to view 3D structure	5'-nucleotidase	P21588	Rattus norvegicus	Predicted (SEA)	24.2111
Click to view 3D structure	AMP deaminase	O80452	Arabidopsis thaliana	Predicted (SEA)	1.63483
Click to view 3D structure	N-acetylglucosamine-6-phosphate deacetylase	Q9Y303	Humans	Predicted (SEA)	1.71268
Click to view 3D structure	2-5A-dependent ribonuclease	Q05921	Mus musculus	Predicted (SEA)	23.6662
Click to view 3D structure	Ribonuclease pancreatic	P61823	Bos taurus	Predicted (SEA)	6.30579
Click to view 3D structure	P2Y purinoceptor 6	Q63371	Rattus norvegicus	Predicted (SEA)	10.1204
Click to view 3D structure	P2X purinoceptor 3	P56373	Humans	Predicted (SEA)	84.8557
Click to view 3D structure	Heat shock cognate 71 kDa protein	P19120	Bos taurus	Predicted (SEA)	39.3917
Click to view 3D structure	Sensor protein kinase WalK	Q9RDT3	Staphylococcus aureus	Predicted (SEA)	39.3917
Click to view 3D structure	P2X purinoceptor 1	P51575	Humans	Predicted (SEA)	65.9383
Click to view 3D structure	Genome polyprotein	P03300	Poliovirus type 1 (strain Mahoney)	Predicted (SEA)	12.1445
Click to view 3D structure	P2Y purinoceptor 2	P41231	Humans	Predicted (SEA)	32.2296