Basic information
- CAS
226908-20-9- Standard SMILES
Nc1nc(S)nc2c1nc(O)n2Cc1ccccc1- InChIKey
YVHWMATXRMXZJI-UHFFFAOYSA-N- Molecular formula
- C12H11N5OS
- Average molar mass
- 273.32 g/mol
- Monoisotopic mass
- 273.06843116
Names & identifiers
- Preferred name
- 6-Amino-9-benzyl-8-hydroxy-2-mercaptopurine
- IUPAC
- 6-amino-9-benzyl-2-sulfanylidene-1,7-dihydropurin-8-one
Names & synonyms
226908-20-96-Amino-9-benzyl-8-hydroxy-2-mercaptopurine6-Amino-9-benzyl-2-thioxo-7,9-dihydro-1H-purin-8(2H)-oneCHEMBL151582SCHEMBL2060319SCHEMBL2060321SCHEMBL18207658DTXSID50455925YVHWMATXRMXZJI-UHFFFAOYSA-N6-Amino-9-benzyl-2-sulfanylidene-1,2,7,9-tetrahydro-8H-purin-8-one
Database identifiers
- CAS
226908-20-9- PubChem CID
- 11119250
Properties
Computed structural properties
- XLogP
- 0.4
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 492
Related reactions
59 records
Compound notes
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