6-amino-9-[5-(ethylsulfanylmethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-2-one
Basic information
- CAS
53458-26-7- Standard SMILES
CCSCC1OC(n2cnc3c(N)[nH]c(=O)nc32)C(O)C1O- InChIKey
QBOACTZDIJFETM-UHFFFAOYSA-N- Molecular formula
- C12H17N5O4S
- Average molar mass
- 327.36 g/mol
- Monoisotopic mass
- 327.10012521
Names & identifiers
- Preferred name
- 6-amino-9-[5-(ethylsulfanylmethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-2-one
- IUPAC
- 6-amino-9-[5-(ethylsulfanylmethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-2-one
Names & synonyms
NSC16615953458-26-7DTXSID80304533NSC-1661596-Amino-9-(5-S-ethyl-5-thiopentofuranosyl)-1,9-dihydro-2H-purin-2-one
Database identifiers
- CAS
53458-26-7- PubChem CID
- 296238
- DTXSID
DTXSID80304533
Properties
Computed structural properties
- XLogP
- -1.8
- Topological polar surface area
- 158 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 578
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Compound notes
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