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

• ChemBase ID: 193566
• Molecular Formular: C25H27N7O6
• Molecular Mass: 521.52518
• Monoisotopic Mass: 521.20228162
• SMILES: n1(c(nc2c1ncnc2N)N/N=C/c1cc(c(OCc2ccccc2)cc1)OC)C1C(C(C(O1)CO)O)O
• Canonical SMILES: OCC1OC(C(C1O)O)n1c(N/N=C/c2ccc(c(c2)OC)OCc2ccccc2)nc2c1ncnc2N
• InChI: InChI=1S/C25H27N7O6/c1-36-17-9-15(7-8-16(17)37-12-14-5-3-2-4-6-14)10-29-31-25-30-19-22(26)27-13-28-23(19)32(25)24-21(35)20(34)18(11-33)38-24/h2-10,13,18,20-21,24,33-35H,11-12H2,1H3,(H,30,31)(H2,26,27,28)/b29-10+
• InChIKey: DKTLXRGFGHOKLO-VYVUJPJFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249476
• PubChem CID: 9629365

CALCULATED PROPERTIES

• Acid pKa: 12.449577
• H Acceptors: 12
• H Donor: 5
• LogD (pH = 5.5): 1.6000731
• LogD (pH = 7.4): 1.8013756
• Log P: 1.8297837
• Molar Refractivity: 138.5296 cm^3
• Polarizability: 52.358612 Å^3
• Polar Surface Area: 182.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds