6-[(2-methoxy-5-nitro-phenyl)methylsulfanyl]-9H-purin-2-ol
Basic information
- CAS
646510-84-1- Standard SMILES
COc1ccc([N+](=O)[O-])cc1CSc1nc(=O)[nH]c2nc[nH]c12- InChIKey
FWBBCBGLXULYFN-UHFFFAOYSA-N- Molecular formula
- C13H11N5O4S
- Average molar mass
- 333.32 g/mol
- Monoisotopic mass
- 333.05317502
Names & identifiers
- Preferred name
- 6-[(2-methoxy-5-nitro-phenyl)methylsulfanyl]-9H-purin-2-ol
- IUPAC
- 6-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-3,7-dihydropurin-2-one
Names & synonyms
646510-84-16-[(2-methoxy-5-nitro-phenyl)methylsulfanyl]-9H-purin-2-olAC1L9XVVDTXSID103330386-(5-Nitro-2-methoxybenzylthio)2-hydroxypurine6-{[(2-Methoxy-5-nitrophenyl)methyl]sulfanyl}-3,7-dihydro-2H-purin-2-one
Database identifiers
- CAS
646510-84-1- PubChem CID
- 477996
- DTXSID
DTXSID10333038
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 150 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 511
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