9H-purine-2,6-dithiol

• ChemBase ID: 72214
• Molecular Formular: C5H4N4S2
• Molecular Mass: 184.24206
• Monoisotopic Mass: 183.98773815
• SMILES: n1c2c(c(nc1S)S)nc[nH]2
• Canonical SMILES: Sc1nc(S)c2c(n1)[nH]cn2
• InChI: InChI=1S/C5H4N4S2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
• InChIKey: VQPMXSMUUILNFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-purine-2,6-dithiol; 7H-purine-2,6-dithiol
• IUPAC Traditional name: 9H-purine-2,6-dithiol; 2,6-dithiopurine
• Synonyms: 9H-Purine-2,6-dithiol; 2,6-DIMERCAPTOPURINE; 2,6-Dimercaptopurine; 2,6-Purinedithiol; Dithioxanthine; 2,6-Dimercaptopurine; 2,6-Dithiopurine; 2,6-二硫嘌呤; 2,6-嘌呤二硫酚; 二硫代黄嘌呤; 2,6-二巯基嘌呤

Database IDs

• CAS Number: 5437-25-2
• EC Number: 226-608-8
• MDL Number: MFCD00464894; MFCD00022644
• PubChem SID: 162037325; 24888328
• PubChem CID: 1268252

CALCULATED PROPERTIES

• Acid pKa: 7.379194
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1150243
• LogD (pH = 7.4): 0.82485783
• Log P: 1.1206561
• Molar Refractivity: 49.4847 cm^3
• Polarizability: 18.355934 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >350 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: UO8475000
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 90%; 97%; 98%
• Empirical Formula (Hill Notation): C5H4N4S2

DETAILS

MP Biomedicals - 05211033

MP Biomedicals Rare Chemical collection