1-phenyl-2-(9H-purin-6-ylsulfanyl)ethan-1-ol

• ChemBase ID: 191491
• Molecular Formular: C13H12N4OS
• Molecular Mass: 272.32558
• Monoisotopic Mass: 272.07318202
• SMILES: c12c([nH]cn1)ncnc2SCC(c1ccccc1)O
• Canonical SMILES: OC(c1ccccc1)CSc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C13H12N4OS/c18-10(9-4-2-1-3-5-9)6-19-13-11-12(15-7-14-11)16-8-17-13/h1-5,7-8,10,18H,6H2,(H,14,15,16,17)
• InChIKey: OIZDLPJBMXOANC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-2-(9H-purin-6-ylsulfanyl)ethan-1-ol
• IUPAC Traditional name: 1-phenyl-2-(9H-purin-6-ylsulfanyl)ethanol

Database IDs

• PubChem SID: 164247401
• PubChem CID: 3065083

CALCULATED PROPERTIES

• Acid pKa: 9.918068
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7011192
• LogD (pH = 7.4): 1.757844
• Log P: 1.7605832
• Molar Refractivity: 75.4361 cm^3
• Polarizability: 29.164953 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds