2-amino-8-sulfanyl-7H-purin-6-ol

• ChemBase ID: 302062
• Molecular Formular: C5H5N5OS
• Molecular Mass: 183.1911
• Monoisotopic Mass: 183.02148081
• SMILES: c12c(nc(nc1O)N)nc([nH]2)S
• Canonical SMILES: Nc1nc(O)c2c(n1)nc([nH]2)S
• InChI: InChI=1S/C5H5N5OS/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H5,6,7,8,9,10,11,12)
• InChIKey: JHEKNTQSGTVPAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-8-sulfanyl-7H-purin-6-ol
• IUPAC Traditional name: 2-amino-8-sulfanyl-7H-purin-6-ol
• Synonyms: 2-Amino-6-hydroxy-8-mercaptopurine; 2-氨基-6-羟基-8-巯基嘌呤

Database IDs

• CAS Number: 28128-40-7
• MDL Number: MFCD00075623
• Beilstein Number: 982327

CALCULATED PROPERTIES

• Acid pKa: 7.421745
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.5742248
• LogD (pH = 7.4): 0.30505288
• Log P: 0.57920766
• Molar Refractivity: 47.6295 cm^3
• Polarizability: 17.08935 Å^3
• Polar Surface Area: 100.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%