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

• ChemBase ID: 188819
• Molecular Formular: C18H21N7O5
• Molecular Mass: 415.40324
• Monoisotopic Mass: 415.16041681
• SMILES: n1(c(nc2c1ncnc2N)N/N=C/c1ccc(cc1)OC)C1C(C(C(O1)CO)O)O
• Canonical SMILES: OCC1OC(C(C1O)O)n1c(N/N=C/c2ccc(cc2)OC)nc2c1ncnc2N
• InChI: InChI=1S/C18H21N7O5/c1-29-10-4-2-9(3-5-10)6-22-24-18-23-12-15(19)20-8-21-16(12)25(18)17-14(28)13(27)11(7-26)30-17/h2-6,8,11,13-14,17,26-28H,7H2,1H3,(H,23,24)(H2,19,20,21)/b22-6+
• InChIKey: FKUNDSQGUUSYPH-GEVRCRHISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244729
• PubChem CID: 9635162

CALCULATED PROPERTIES

• Acid pKa: 12.450215
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): -0.0100988075
• LogD (pH = 7.4): 0.22718458
• Log P: 0.2629818
• Molar Refractivity: 107.4538 cm^3
• Polarizability: 40.297802 Å^3
• Polar Surface Area: 173.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds