2,8-disulfanyl-7H-purin-6-ol

• ChemBase ID: 102424
• Molecular Formular: C5H4N4OS2
• Molecular Mass: 200.24146
• Monoisotopic Mass: 199.98265277
• SMILES: Oc1c2[nH]c(S)nc2nc(S)n1
• Canonical SMILES: Sc1nc(O)c2c(n1)nc([nH]2)S
• InChI: InChI=1S/C5H4N4OS2/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
• InChIKey: NDSUZZIWNBVBKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8-disulfanyl-7H-purin-6-ol
• IUPAC Traditional name: purine-6-ol, 2,8-dimercapto-
• Synonyms: 2,8-Dithiohypoxanthine; 2,8-DIMERCAPTO-6-HYDROXYPURINE; 2,8-DITHIO-6-OXYPURINE; 6-Hydroxy-2,8-dimercaptopurine; 2,8-DIMERCAPTO-6-HYDROXYPURINE; 2,8-二硫基-6-羟基嘌呤

Database IDs

• CAS Number: 15986-32-0
• EC Number: 240-120-2
• MDL Number: MFCD00047144
• PubChem SID: 162090271
• PubChem CID: 2366465

CALCULATED PROPERTIES

• Acid pKa: 7.150884
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 1.4923495
• LogD (pH = 7.4): 1.1011195
• Log P: 1.5013407
• Molar Refractivity: 50.9389 cm^3
• Polarizability: 19.006746 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >320°C

Safety Information

• RTECS: UO9050000
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%

DETAILS

MP Biomedicals - 05205033

MP Biomedicals Rare Chemical collection