3-(6-amino-8-bromo-9H-purin-9-yl)propane-1,2-diol

• ChemBase ID: 191451
• Molecular Formular: C8H10BrN5O2
• Molecular Mass: 288.1013
• Monoisotopic Mass: 287.00178659
• SMILES: n1(c(nc2c1ncnc2N)Br)CC(O)CO
• Canonical SMILES: OCC(Cn1c(Br)nc2c1ncnc2N)O
• InChI: InChI=1S/C8H10BrN5O2/c9-8-13-5-6(10)11-3-12-7(5)14(8)1-4(16)2-15/h3-4,15-16H,1-2H2,(H2,10,11,12)
• InChIKey: XXTHNUCUAMMCPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-amino-8-bromo-9H-purin-9-yl)propane-1,2-diol
• IUPAC Traditional name: 3-(6-amino-8-bromopurin-9-yl)propane-1,2-diol

Database IDs

• PubChem SID: 164247361
• PubChem CID: 2773172

CALCULATED PROPERTIES

• Acid pKa: 13.899842
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.582232
• LogD (pH = 7.4): -0.56394494
• Log P: -0.5637065
• Molar Refractivity: 61.3756 cm^3
• Polarizability: 23.184958 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