6-Amino-9-(2,3,5-tri-O-acetylpentofuranosyl)-9H-purine-8-thiol
Basic information
- CAS
15830-54-3- Standard SMILES
CC(=O)OCC1OC(n2c(=S)[nH]c3c(N)ncnc32)C(OC(C)=O)C1OC(C)=O- InChIKey
CSRUORWUTFSQFB-UHFFFAOYSA-N- Molecular formula
- C16H19N5O7S
- Average molar mass
- 425.4 g/mol
- Monoisotopic mass
- 425.10051914
Names & identifiers
- Preferred name
- 6-Amino-9-(2,3,5-tri-O-acetylpentofuranosyl)-9H-purine-8-thiol
- IUPAC
- [3,4-diacetyloxy-5-(6-amino-8-sulfanylidene-7H-purin-9-yl)oxolan-2-yl]methyl acetate
Names & synonyms
15830-54-3NSC107399DTXSID40935887NSC107403NSC-107399NSC-1074036-Amino-9-(2,3,5-tri-O-acetylpentofuranosyl)-9H-purine-8-thiol15830-60-1
Database identifiers
- CAS
15830-54-3、15830-60-1- PubChem CID
- 3977402
- DTXSID
DTXSID40935887
Properties
Computed structural properties
- XLogP
- -0.7
- Topological polar surface area
- 187 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 8
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 695
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Compound notes
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