3-(9H-purin-6-ylsulfanyl)propane-1,2-diol

• ChemBase ID: 192395
• Molecular Formular: C8H10N4O2S
• Molecular Mass: 226.2556
• Monoisotopic Mass: 226.05244658
• SMILES: c12c([nH]cn1)ncnc2SCC(O)CO
• Canonical SMILES: OC(CO)CSc1ncnc2c1nc[nH]2
• InChI: InChI=1S/C8H10N4O2S/c13-1-5(14)2-15-8-6-7(10-3-9-6)11-4-12-8/h3-5,13-14H,1-2H2,(H,9,10,11,12)
• InChIKey: OPKFIKAYNXEJQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(9H-purin-6-ylsulfanyl)propane-1,2-diol
• IUPAC Traditional name: 3-(9H-purin-6-ylsulfanyl)propane-1,2-diol

Database IDs

• PubChem SID: 164248305
• PubChem CID: 3579846

CALCULATED PROPERTIES

• Acid pKa: 9.918234
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.71370953
• LogD (pH = 7.4): -0.65673757
• Log P: -0.653992
• Molar Refractivity: 57.1158 cm^3
• Polarizability: 22.092373 Å^3
• Polar Surface Area: 94.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds