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

• ChemBase ID: 189233
• Molecular Formular: C18H21N7O6
• Molecular Mass: 431.40264
• Monoisotopic Mass: 431.15533143
• SMILES: n1(c(nc2c1ncnc2N)N/N=C/c1cc(c(cc1)O)OC)C1C(C(C(O1)CO)O)O
• Canonical SMILES: OCC1OC(C(C1O)O)n1c(N/N=C/c2ccc(c(c2)OC)O)nc2c1ncnc2N
• InChI: InChI=1S/C18H21N7O6/c1-30-10-4-8(2-3-9(10)27)5-22-24-18-23-12-15(19)20-7-21-16(12)25(18)17-14(29)13(28)11(6-26)31-17/h2-5,7,11,13-14,17,26-29H,6H2,1H3,(H,23,24)(H2,19,20,21)/b22-5+
• InChIKey: BQDDVTMGVMIQMR-RREIPUBJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245143
• PubChem CID: 6518584

CALCULATED PROPERTIES

• Acid pKa: 9.590535
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): -0.23071076
• LogD (pH = 7.4): -0.04611147
• Log P: -0.040583517
• Molar Refractivity: 109.4347 cm^3
• Polarizability: 40.95963 Å^3
• Polar Surface Area: 193.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds