6,7-dihydro-1H-purine-6-thione

• ChemBase ID: 102592
• Molecular Formular: C5H4N4S
• Molecular Mass: 152.17706
• Monoisotopic Mass: 152.01566715
• SMILES: S=c1[nH]cnc2c1[nH]cn2
• Canonical SMILES: S=c1[nH]cnc2c1[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: 6,7-dihydro-1H-purine-6-thione; 6,9-dihydro-1H-purine-6-thione
• IUPAC Traditional name: mercaptopurine; 9H-purine-6(1H)-thione
• Synonyms: 6-Thiopurine; 6-Purinethiol; 6-Thiohypoxanthine; 6-MERCAPTOPURINE MONOHYDRATE; 6-MERCAPTOPURINE

Database IDs

• CAS Number: 50-44-2; 6112-76-1
• EC Number: 200-037-4
• PubChem SID: 162090555
• PubChem CID: 667490

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.030698514
• Log P: -0.028717311
• Molar Refractivity: 42.7264 cm^3
• Polarizability: 15.19765 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 9.692894
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.028813394

PROPERTIES

Physical Property

• Melting Point: > 300°C

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: UP0400000
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39

DETAILS

MP Biomedicals - 05214184

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02102263

Antimetabolite for hypoxanthine.