2-(8-bromo-6-hydroxy-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase ID: 104150
• Molecular Formular: C10H11BrN4O5
• Molecular Mass: 347.12214
• Monoisotopic Mass: 345.99128147
• SMILES: OCC1OC(C(O)C1O)n1c(Br)nc2c1ncnc2O
• Canonical SMILES: OCC1OC(C(C1O)O)n1c(Br)nc2c1ncnc2O
• InChI: InChI=1S/C10H11BrN4O5/c11-10-14-4-7(12-2-13-8(4)19)15(10)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H,12,13,19)
• InChIKey: XCAXTILLADBPII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(8-bromo-6-hydroxy-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC Traditional name: 2-(8-bromo-6-hydroxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• Synonyms: 8-BROMO INOSINE; 8-BROMOINOSINE

Database IDs

• CAS Number: 55627-73-1
• EC Number: 259-730-5
• PubChem SID: 162091488
• PubChem CID: 315071

CALCULATED PROPERTIES

• Acid pKa: 11.4758215
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -0.5015709
• LogD (pH = 7.4): -0.5015468
• Log P: -0.50153613
• Molar Refractivity: 68.1009 cm^3
• Polarizability: 27.208143 Å^3
• Polar Surface Area: 133.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

DETAILS

MP Biomedicals - 05226117

MP Biomedicals Rare Chemical collection