(2r,3r,4s,5s)-2-(6-aminopurin-9-yl)-5-(2-methylpropylsulfanylmethyl)oxolane-3,4-diol (CED0180976)

Record Information

Version

1.0

Creation Date

2026-08-19 07:07:14 UTC

Update Date

2026-08-19 07:07:14 UTC

SynCED ID

CED0180976

Secondary Accession Numbers

CHEM180700

Identification

Common Name

(2r,3r,4s,5s)-2-(6-aminopurin-9-yl)-5-(2-methylpropylsulfanylmethyl)oxolane-3,4-diol

Class

Small Molecule

Description

(2r,3r,4s,5s)-2-(6-aminopurin-9-yl)-5-(2-methylpropylsulfanylmethyl)oxolane-3,4-diol belongs to the 5'-deoxy-5'-thionucleosides, a subclass of 5'-deoxyribonucleosides within the organic compounds. This compound has the chemical formula C14H21N5O3S and an average molecular weight of 339.42 g/mol. It is categorized under the superclass of nucleosides, nucleotides, and analogues. Regarding its occurrence, the substance has been found in or released from one recorded source: electrical and electronic equipment, specifically antennas.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₄H₂₁N₅O₃S

Average Molecular Mass

339.420 g/mol

Monoisotopic Mass

339.137 g/mol

CAS Registry Number

35899-54-8

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C14H21N5O3S/c1-7(2)3-23-4-8-10(20)11(21)14(22-8)19-6-18-9-12(15)16-5-17-13(9)19/h5-8,10-11,14,20-21H,3-4H2,1-2H3,(H2,15,16,17)/t8-,10-,11-,14-/m1/s1

InChI Key

JDDUQGRUPLKDNT-IDTAVKCVSA-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

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
997.0 Log mg/kg [560:1800]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
CEDs000506	Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.	Electrical & Electronic Equipment	PubChem
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	PubChem
CEDs000517	Electric Switches?Electric switches, integral components in numerous devices, can be a source of synthetic chemical contamination due to the materials and manufacturing processes involved in their production.	Electrical & Electronic Equipment	PubChem
CEDs000519	Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.	Electrical & Electronic Equipment	PubChem
CEDs000556	Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.	Household cleaning & consumer products	PubChem
CEDs000569	Tobacco Smoke Filters?Tobacco smoke filters are designed to reduce the inhalation of harmful substances in cigarette smoke, including tar and other particulate matter.	Household cleaning & consumer products	PubChem
CEDs000578	Making Cigars?The process of making cigars involves several steps, including the cultivation of tobacco, fermentation, and the application of various additives to enhance flavor and preservation.	Industrial manufacturing & chemical processing	PubChem
CEDs000579	Manufacture Of Iron Or Steel?The manufacture of iron or steel involves various processes, including smelting, refining, and alloying, which can result in the release of synthetic chemicals and contaminants.	Industrial manufacturing & chemical processing	PubChem
CEDs000580	Manufacture Preparation Of Tobacco Products?The manufacture and preparation of tobacco products involve various processes that can result in the introduction of synthetic chemicals into the environment.	Industrial manufacturing & chemical processing	PubChem
CEDs000592	Marine Propulsion Or Steering?Marine propulsion and steering systems often rely on various synthetic chemicals, including lubricants, fuels, and hydraulic fluids.	Marine, shipping & aquaculture	PubChem
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	PubChem
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	PubChem
CEDs000662	Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.	Textiles, leather & furnishings	PubChem
CEDs000678	Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.	Agriculture & land management	PubChem
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs000699	Mining Or Quarrying?Mining and quarrying operations can lead to synthetic chemical contamination through the release of various pollutants associated with the extraction and processing of minerals.	Mining & metal processing	PubChem
CEDs000701	Ventilation Of Mines Or Tunnels?Ventilation in mines or tunnels is essential for maintaining air quality and ensuring the safety of workers.	Mining & metal processing	PubChem
CEDs000741	Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.	Paper, pulp & fiber products	PubChem
CEDs000743	Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.	Wastewater, sanitation & biosolids	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	S-methyl-5'-thioadenosine phosphorylase	Q9CQ65	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.727 Applicability Domain 0.727 Statistical Significance 3.00e-05 Supporting Reference Compounds 1 E-value 0.233548
Click to view 3D structure	Histone-arginine methyltransferase CARM1	Q86X55	Humans	Predicted (SEA)	Prediction Confidence Score 0.616 Applicability Domain 0.683 Statistical Significance 7.00e-05 Supporting Reference Compounds 43 E-value 0.544945
Click to view 3D structure	Histone-lysine N-methyltransferase, H3 lysine-79 specific	Q8TEK3	Humans	Predicted (SEA)	Prediction Confidence Score 0.615 Applicability Domain 0.683 Statistical Significance 1.30e-04 Supporting Reference Compounds 18 E-value 1.01204
Click to view 3D structure	Adenosine receptor A1	P25099	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.615 Applicability Domain 0.673 Statistical Significance 8.60e-04 Supporting Reference Compounds 221 E-value 6.69503
Click to view 3D structure	Adenosine receptor A2a	P30543	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.614 Applicability Domain 0.673 Statistical Significance 6.70e-04 Supporting Reference Compounds 174 E-value 5.2159
Click to view 3D structure	Adenosine receptor A3	P28647	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.603 Applicability Domain 0.673 Statistical Significance 6.10e-04 Supporting Reference Compounds 71 E-value 4.7488
Click to view 3D structure	Adenosine receptor A3	P0DMS8	Humans	Predicted (SEA)	Prediction Confidence Score 0.6 Applicability Domain 0.673 Statistical Significance 0.0014 Supporting Reference Compounds 391 E-value 10.8989
Click to view 3D structure	Heat shock protein HSP 90-alpha	P07900	Humans	Predicted (SEA)	Prediction Confidence Score 0.597 Applicability Domain 0.673 Statistical Significance 2.20e-04 Supporting Reference Compounds 109 E-value 1.71268
Click to view 3D structure	Endoplasmin	P14625	Humans	Predicted (SEA)	Prediction Confidence Score 0.597 Applicability Domain 0.673 Statistical Significance 1.40e-04 Supporting Reference Compounds 31 E-value 1.08989
Click to view 3D structure	Protein arginine N-methyltransferase 7	Q9NVM4	Humans	Predicted (SEA)	Prediction Confidence Score 0.592 Applicability Domain 0.683 Statistical Significance 7.00e-05 Supporting Reference Compounds 22 E-value 0.544945
Click to view 3D structure	Adenosine receptor A2a	P29274	Humans	Predicted (SEA)	Prediction Confidence Score 0.585 Applicability Domain 0.673 Statistical Significance 0.0013 Supporting Reference Compounds 303 E-value 9.88685
Click to view 3D structure	Spermine synthase	P52788	Humans	Predicted (SEA)	Prediction Confidence Score 0.583 Applicability Domain 0.609 Statistical Significance 4.00e-05 Supporting Reference Compounds 2 E-value 0.311397
Click to view 3D structure	Glycine N-methyltransferase	Q14749	Humans	Predicted (SEA)	Prediction Confidence Score 0.582 Applicability Domain 0.597 Statistical Significance 5.00e-05 Supporting Reference Compounds 2 E-value 0.389246
Click to view 3D structure	Protein arginine N-methyltransferase 1	Q99873	Humans	Predicted (SEA)	Prediction Confidence Score 0.58 Applicability Domain 0.683 Statistical Significance 1.30e-04 Supporting Reference Compounds 45 E-value 1.01204
Click to view 3D structure	Histone-lysine N-methyltransferase EHMT2	Q96KQ7	Humans	Predicted (SEA)	Prediction Confidence Score 0.577 Applicability Domain 0.683 Statistical Significance 4.00e-04 Supporting Reference Compounds 52 E-value 3.11397
Click to view 3D structure	Adenosine receptor A1	P30542	Humans	Predicted (SEA)	Prediction Confidence Score 0.57 Applicability Domain 0.673 Statistical Significance 0.0015 Supporting Reference Compounds 302 E-value 11.4438
Click to view 3D structure	Spermidine synthase	Q99MI5	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.569 Applicability Domain 0.609 Statistical Significance 4.00e-05 Supporting Reference Compounds 2 E-value 0.311397
Click to view 3D structure	Protein arginine N-methyltransferase 3	O60678	Humans	Predicted (SEA)	Prediction Confidence Score 0.568 Applicability Domain 0.683 Statistical Significance 6.00e-05 Supporting Reference Compounds 22 E-value 0.467095
Click to view 3D structure	Protein arginine N-methyltransferase 5	O14744	Humans	Predicted (SEA)	Prediction Confidence Score 0.568 Applicability Domain 0.683 Statistical Significance 7.00e-05 Supporting Reference Compounds 33 E-value 0.544945
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	Prediction Confidence Score 0.562 Applicability Domain 0.683 Statistical Significance 5.20e-04 Supporting Reference Compounds 215 E-value 4.04816
Click to view 3D structure	P2Y purinoceptor 1	P47900	Humans	Predicted (SEA)	Prediction Confidence Score 0.56 Applicability Domain 0.583 Statistical Significance 4.50e-04 Supporting Reference Compounds 42 E-value 3.50322
Click to view 3D structure	P2Y purinoceptor 2	P41231	Humans	Predicted (SEA)	Prediction Confidence Score 0.556 Applicability Domain 0.583 Statistical Significance 6.10e-04 Supporting Reference Compounds 44 E-value 4.7488
Click to view 3D structure	P2Y purinoceptor 1	P49652	Meleagris gallopavo	Predicted (SEA)	Prediction Confidence Score 0.547 Applicability Domain 0.583 Statistical Significance 2.60e-04 Supporting Reference Compounds 19 E-value 2.02408
Click to view 3D structure	Heat shock cognate 71 kDa protein	P19120	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.547 Applicability Domain 0.547 Statistical Significance 1.90e-04 Supporting Reference Compounds 1 E-value 1.47914
Click to view 3D structure	Sensor protein kinase WalK	Q9RDT3	Staphylococcus aureus	Predicted (SEA)	Prediction Confidence Score 0.547 Applicability Domain 0.547 Statistical Significance 1.90e-04 Supporting Reference Compounds 1 E-value 1.47914