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

• ChemBase ID: 193691
• Molecular Formular: C19H23N7O6
• Molecular Mass: 445.42922
• Monoisotopic Mass: 445.17098149
• SMILES: n1(c(nc2c1ncnc2N)N/N=C/c1cc(c(cc1)OC)OC)C1C(C(C(O1)CO)O)O
• Canonical SMILES: OCC1OC(C(C1O)O)n1c(N/N=C/c2ccc(c(c2)OC)OC)nc2c1ncnc2N
• InChI: InChI=1S/C19H23N7O6/c1-30-10-4-3-9(5-11(10)31-2)6-23-25-19-24-13-16(20)21-8-22-17(13)26(19)18-15(29)14(28)12(7-27)32-18/h3-6,8,12,14-15,18,27-29H,7H2,1-2H3,(H,24,25)(H2,20,21,22)/b23-6+
• InChIKey: VXUKDVBPBWVORY-TXNBCWFRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249601
• PubChem CID: 9653008

CALCULATED PROPERTIES

• Acid pKa: 12.449569
• H Acceptors: 12
• H Donor: 5
• LogD (pH = 5.5): -0.11472829
• LogD (pH = 7.4): 0.078761
• Log P: 0.10531054
• Molar Refractivity: 113.917 cm^3
• Polarizability: 42.851147 Å^3
• Polar Surface Area: 182.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds