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

• ChemBase ID: 189415
• Molecular Formular: C17H19N7O4
• Molecular Mass: 385.37726
• Monoisotopic Mass: 385.14985212
• SMILES: n1(c(nc2c1ncnc2N)N/N=C/c1ccccc1)C1C(C(C(O1)CO)O)O
• Canonical SMILES: OCC1OC(C(C1O)O)n1c(N/N=C/c2ccccc2)nc2c1ncnc2N
• InChI: InChI=1S/C17H19N7O4/c18-14-11-15(20-8-19-14)24(16-13(27)12(26)10(7-25)28-16)17(22-11)23-21-6-9-4-2-1-3-5-9/h1-6,8,10,12-13,16,25-27H,7H2,(H,22,23)(H2,18,19,20)/b21-6+
• InChIKey: BYHXYKVPYGWHQF-AERZKKPOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245325
• PubChem CID: 9637549

CALCULATED PROPERTIES

• Acid pKa: 12.449664
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): 0.14248611
• LogD (pH = 7.4): 0.38234338
• Log P: 0.42065307
• Molar Refractivity: 100.9906 cm^3
• Polarizability: 37.74901 Å^3
• Polar Surface Area: 163.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds