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

• ChemBase ID: 214863
• Molecular Formular: C10H12BrN5O4
• Molecular Mass: 346.13738
• Monoisotopic Mass: 345.00726589
• SMILES: n1(c(nc2c1ncnc2N)Br)C1C(C(C(O1)CO)O)O
• Canonical SMILES: OCC1OC(C(C1O)O)n1c(Br)nc2c1ncnc2N
• InChI: InChI=1S/C10H12BrN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)
• InChIKey: VJUPMOPLUQHMLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-amino-8-bromo-9H-purin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC Traditional name: 2-(6-amino-8-bromopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol

Database IDs

• PubChem SID: 164270773
• PubChem CID: 254688

CALCULATED PROPERTIES

• Acid pKa: 12.452744
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -1.040446
• LogD (pH = 7.4): -1.0270739
• Log P: -1.0268967
• Molar Refractivity: 70.8204 cm^3
• Polarizability: 27.664213 Å^3
• Polar Surface Area: 139.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds