ContaminantDB: S-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (4r,5r)-4,5-dihydroxycyclohex-2-ene-1-carbothioate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (25)XML

Record Information

Version

1.0

Creation Date

2026-08-31 12:54:40 UTC

Update Date

2026-08-31 12:54:40 UTC

Accession Number

CHEM344653

Identification

Common Name

Class

Small Molecule

Description

S-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (4r,5r)-4,5-dihydroxycyclohex-2-ene-1-carbothioate has the chemical formula C28H44N7O19P3S. With an average molecular weight of 907.70 g/mol, S-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (4r,5r)-4,5-dihydroxycyclohex-2-ene-1-carbothioate is a heavy molecule.

Contaminant Sources

Not Available

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₈H₄₄N₇O₁₉P₃S

Average Molecular Mass

Not Available

Monoisotopic Mass

907.163 g/mol

CAS Registry Number

Not Available

IUPAC Name

Traditional Name

Not Available

SMILES

CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C4CC(C(C=C4)O)O)O

InChI Identifier

InChI=1S/C28H44N7O19P3S/c1-28(2,22(40)25(41)31-6-5-18(38)30-7-8-58-27(42)14-3-4-15(36)16(37)9-14)11-51-57(48,49)54-56(46,47)50-10-17-21(53-55(43,44)45)20(39)26(52-17)35-13-34-19-23(29)32-12-33-24(19)35/h3-4,12-17,20-22,26,36-37,39-40H,5-11H2,1-2H3,(H,30,38)(H,31,41)(H,46,47)(H,48,49)(H2,29,32,33)(H2,43,44,45)/t14?,15-,16-,17-,20-,21-,22+,26-/m1/s1

InChI Key

MWLPXLFXDOZBTP-FBXVULCTSA-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

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	View

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

Identifiers

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

S-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (4r,5r)-4,5-dihydroxycyclohex-2-ene-1-carbothioate (CHEM344653)

Structure for CHEM344653: S-[2-[3-[[(2r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] (4r,5r)-4,5-dihydroxycyclohex-2-ene-1-carbothioate