7-methyl-7H-purine-6-thiol

• ChemBase ID: 105691
• Molecular Formular: C6H6N4S
• Molecular Mass: 166.20364
• Monoisotopic Mass: 166.03131721
• SMILES: Cn1cnc2c1c(S)ncn2
• Canonical SMILES: Cn1cnc2c1c(S)ncn2
• InChI: InChI=1S/C6H6N4S/c1-10-3-9-5-4(10)6(11)8-2-7-5/h2-3H,1H3,(H,7,8,11)
• InChIKey: FBGNWVFKAYFTRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-7H-purine-6-thiol
• IUPAC Traditional name: 7-methylpurine-6-thiol
• Synonyms: 7-METHYL-6-MERCAPTOPURINE

Database IDs

• CAS Number: 3324-79-6
• PubChem SID: 162092162
• PubChem CID: 3034139

CALCULATED PROPERTIES

• Acid pKa: 7.638185
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5691373
• LogD (pH = 7.4): 0.38357526
• Log P: 0.572339
• Molar Refractivity: 46.4256 cm^3
• Polarizability: 17.037922 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C