7H-purine-6-thiol

• ChemBase ID: 120352
• Molecular Formular: C5H4N4S
• Molecular Mass: 152.17706
• Monoisotopic Mass: 152.01566715
• SMILES: c12c(nc[nH]2)ncnc1S
• Canonical SMILES: Sc1ncnc2c1[nH]cn2
• InChI: InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
• InChIKey: GLVAUDGFNGKCSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7H-purine-6-thiol; 9H-purine-6-thiol
• IUPAC Traditional name: 6 mercaptopurine; mercaptopurine
• Synonyms: 7H-purine-6-thiol; 6-Mercaptopurine; 9H-purine-6-thiol

Database IDs

• CAS Number: 50-44-2
• MDL Number: MFCD00233552
• PubChem SID: 162214705
• PubChem CID: 667490

CALCULATED PROPERTIES

• Acid pKa: 7.388186
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.38574317
• LogD (pH = 7.4): 0.100449905
• Log P: 0.3911204
• Molar Refractivity: 39.9087 cm^3
• Polarizability: 15.278724 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 324 - 326°C
• Hydrophobicity(logP): 0.823

Product Information

• Purity: 95%