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

• ChemBase ID: 102325
• Molecular Formular: C10H12BrN5O5
• Molecular Mass: 362.13678
• Monoisotopic Mass: 361.00218051
• SMILES: Nc1nc2c(nc(Br)n2C2OC(CO)C(O)C2O)c(O)n1
• Canonical SMILES: OCC1OC(C(C1O)O)n1c(Br)nc2c1nc(N)nc2O
• InChI: InChI=1S/C10H12BrN5O5/c11-9-13-3-6(14-10(12)15-7(3)20)16(9)8-5(19)4(18)2(1-17)21-8/h2,4-5,8,17-19H,1H2,(H3,12,14,15,20)
• InChIKey: ASUCSHXLTWZYBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-amino-8-bromo-6-hydroxy-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC Traditional name: 2-(2-amino-8-bromo-6-hydroxypurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• Synonyms: 2-Amino-8-bromo-6-hydroxypurine riboside; 8-BROMOGUANOSINE

Database IDs

• CAS Number: 4016-63-1
• EC Number: 223-677-6
• PubChem SID: 162091198
• PubChem CID: 254686

CALCULATED PROPERTIES

• Acid pKa: 11.384582
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -0.65249074
• LogD (pH = 7.4): -0.6516983
• Log P: -0.65167606
• Molar Refractivity: 72.7473 cm^3
• Polarizability: 28.381113 Å^3
• Polar Surface Area: 159.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02101134

Crystalline