3-(6-amino-8-bromo-3H-purin-3-yl)propane-1,2-diol

• ChemBase ID: 189742
• Molecular Formular: C8H10BrN5O2
• Molecular Mass: 288.1013
• Monoisotopic Mass: 287.00178659
• SMILES: c12c(nc(n1)Br)n(cnc2N)CC(O)CO
• Canonical SMILES: OCC(Cn1cnc(c2c1nc(n2)Br)N)O
• InChI: InChI=1S/C8H10BrN5O2/c9-8-12-5-6(10)11-3-14(7(5)13-8)1-4(16)2-15/h3-4,15-16H,1-2,10H2
• InChIKey: QZIKZBIVOAVHHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-amino-8-bromo-3H-purin-3-yl)propane-1,2-diol
• IUPAC Traditional name: 3-(6-amino-8-bromopurin-3-yl)propane-1,2-diol

Database IDs

• PubChem SID: 164245652
• PubChem CID: 3763343

CALCULATED PROPERTIES

• Acid pKa: 13.909026
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.5700423
• LogD (pH = 7.4): -0.5691816
• Log P: -0.5691705
• Molar Refractivity: 61.8483 cm^3
• Polarizability: 23.188093 Å^3
• Polar Surface Area: 110.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds