[4-acetyloxy-3-[ethanethioyl(methyl)amino]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl acetate

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Basic information

CAS: 25791-60-0
Standard SMILES: CC(=O)OCC1OC(n2cnc3c(=S)nc[nH]c32)C(OC(C)=O)C1N(C)C(C)=S
InChIKey: ILKLSOUSFFKWLF-UHFFFAOYSA-N
Molecular formula: C17H21N5O5S2
Average molar mass: 439.5 g/mol
Monoisotopic mass: 439.09841113

Names & identifiers

Preferred name: [4-acetyloxy-3-[ethanethioyl(methyl)amino]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl acetate
IUPAC: [4-acetyloxy-3-[ethanethioyl(methyl)amino]-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methyl acetate

Names & synonyms

25791-60-0NSC134684DTXSID50397977NSC-1346849-[2,5-Di-O-acetyl-3-deoxy-3-(N-methylethanethioamido)pentofuranosyl]-3,9-dihydro-6H-purine-6-thione9-{2,5-di-O-acetyl-3-deoxy-3-[ethanethioyl(methyl)amino]pentofuranosyl}-3,9-dihydro-6H-purine-6-thione

Database identifiers

CAS: 25791-60-0
PubChem CID: 3922245
DTXSID: DTXSID50397977

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 171 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Rotatable bonds: 7
Heavy atoms: 29
Formal charge: 0
Complexity: 735

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Compound notes

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