6-[(3-methoxyphenyl)methylsulfanyl]-7H-purine
Basic information
- CAS
646509-95-7- Standard SMILES
COc1cccc(CSc2ncnc3nc[nH]c23)c1- InChIKey
WBZRGGKZPKPNBA-UHFFFAOYSA-N- Molecular formula
- C13H12N4OS
- Average molar mass
- 272.33 g/mol
- Monoisotopic mass
- 272.07318219
Names & identifiers
- Preferred name
- 6-[(3-methoxyphenyl)methylsulfanyl]-7H-purine
- IUPAC
- 6-[(3-methoxyphenyl)methylsulfanyl]-7H-purine
Names & synonyms
6-[(3-methoxyphenyl)methylsulfanyl]-7H-purine646509-95-7CHEMBL47485286-{[(3-METHOXYPHENYL)METHYL]SULFANYL}-9H-PURINESCHEMBL21639786SCHEMBL31186597DTXSID503329496-(3-Methoxybenzylmercapto)purineBDBM50562394AKOS0049357936-[(3-methoxyphenyl)methylsulfanyl]-9H-purine6-{[(3-Methoxyphenyl)methyl]sulfanyl}-7H-purine
Database identifiers
- CAS
646509-95-7- PubChem CID
- 472983
- DTXSID
DTXSID50332949- ChEMBL
CHEMBL4748528
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 89 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 294
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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