2-{6-amino-8-[(E)-2-[(4-bromophenyl)methylidene]hydrazin-1-yl]-9H-purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol

• ChemBase ID: 188898
• Molecular Formular: C17H18BrN7O4
• Molecular Mass: 464.27332
• Monoisotopic Mass: 463.06036409
• SMILES: n1(c(nc2c1ncnc2N)N/N=C/c1ccc(Br)cc1)C1C(C(C(O1)CO)O)O
• Canonical SMILES: OCC1OC(C(C1O)O)n1c(N/N=C/c2ccc(cc2)Br)nc2c1ncnc2N
• InChI: InChI=1S/C17H18BrN7O4/c18-9-3-1-8(2-4-9)5-22-24-17-23-11-14(19)20-7-21-15(11)25(17)16-13(28)12(27)10(6-26)29-16/h1-5,7,10,12-13,16,26-28H,6H2,(H,23,24)(H2,19,20,21)/b22-5+
• InChIKey: NURMOILNLGAJAV-RREIPUBJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{6-amino-8-[(E)-2-[(4-bromophenyl)methylidene]hydrazin-1-yl]-9H-purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol
• IUPAC Traditional name: 2-{6-amino-8-[(E)-2-[(4-bromophenyl)methylidene]hydrazin-1-yl]purin-9-yl}-5-(hydroxymethyl)oxolane-3,4-diol

Database IDs

• PubChem SID: 164244808
• PubChem CID: 9641167

CALCULATED PROPERTIES

• Acid pKa: 12.44921
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): 1.0319839
• LogD (pH = 7.4): 1.1736811
• Log P: 1.1894057
• Molar Refractivity: 108.6134 cm^3
• Polarizability: 40.662064 Å^3
• Polar Surface Area: 163.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 1,6 C2H5OH
• Classification: Derivatives & analogs of Natural Compounds