2-amino-8-sulfanylidene-6,7,8,9-tetrahydro-3H-purin-6-one

• ChemBase ID: 160173
• Molecular Formular: C5H5N5OS
• Molecular Mass: 183.1911
• Monoisotopic Mass: 183.02148081
• SMILES: [nH]1c(nc(=O)c2c1[nH]c(=S)[nH]2)N
• Canonical SMILES: Nc1nc(=O)c2c([nH]1)[nH]c(=S)[nH]2
• 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-sulfanylidene-6,7,8,9-tetrahydro-3H-purin-6-one
• IUPAC Traditional name: 2-amino-8-sulfanylidene-7,9-dihydro-3H-purin-6-one
• Synonyms: 2-Amino-1,7,8,9-tetrahydro-8-thioxo-6H-purin-6-one8-Mercaptoguanine, 8-Thioguanine; NSC 29188; 2-Amino-6-hydroxy-8-mercaptopurine

Database IDs

• CAS Number: 6324-72-7
• PubChem SID: 162254308
• PubChem CID: 2725005

CALCULATED PROPERTIES

• Acid pKa: 8.875648
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.92570275
• LogD (pH = 7.4): -0.93861717
• Log P: -0.9254985
• Molar Refractivity: 55.5987 cm^3
• Polarizability: 17.098234 Å^3
• Polar Surface Area: 91.54 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO (Sparingly)
• Apperance: Brown Solid
• Melting Point: >300°C

Safety Information

• Storage Condition: -20°C Freezer