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

• ChemBase ID: 189271
• Molecular Formular: C20H23N7O5
• Molecular Mass: 441.44052
• Monoisotopic Mass: 441.17606687
• SMILES: n1(c(nc2c1ncnc2N)N/N=C/c1ccc(cc1)OCC=C)C1C(C(C(O1)CO)O)O
• Canonical SMILES: C=CCOc1ccc(cc1)/C=N/Nc1nc2c(n1C1OC(C(C1O)O)CO)ncnc2N
• InChI: InChI=1S/C20H23N7O5/c1-2-7-31-12-5-3-11(4-6-12)8-24-26-20-25-14-17(21)22-10-23-18(14)27(20)19-16(30)15(29)13(9-28)32-19/h2-6,8,10,13,15-16,19,28-30H,1,7,9H2,(H,25,26)(H2,21,22,23)/b24-8+
• InChIKey: IBZXNBLIWOXDRM-KTZMUZOWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245181
• PubChem CID: 9667299

CALCULATED PROPERTIES

• H Donor: 5
• LogD (pH = 5.5): 0.6902454
• LogD (pH = 7.4): 0.952036
• Log P: 0.99423164
• Molar Refractivity: 116.6165 cm^3
• Polarizability: 43.7051 Å^3
• Polar Surface Area: 173.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false
• Acid pKa: 12.450295
• H Acceptors: 11

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds