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

• ChemBase ID: 189331
• Molecular Formular: C16H18N8O4
• Molecular Mass: 386.36532
• Monoisotopic Mass: 386.1451011
• SMILES: n1(c(nc2c1ncnc2N)N/N=C/c1cnccc1)C1C(C(C(O1)CO)O)O
• Canonical SMILES: OCC1OC(C(C1O)O)n1c(N/N=C/c2cccnc2)nc2c1ncnc2N
• InChI: InChI=1S/C16H18N8O4/c17-13-10-14(20-7-19-13)24(15-12(27)11(26)9(6-25)28-15)16(22-10)23-21-5-8-2-1-3-18-4-8/h1-5,7,9,11-12,15,25-27H,6H2,(H,22,23)(H2,17,19,20)/b21-5+
• InChIKey: YAVGDTPEUHQIRH-IGCPIRJNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245241
• PubChem CID: 9633862

CALCULATED PROPERTIES

• Acid pKa: 12.447616
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): -0.9473884
• LogD (pH = 7.4): -0.8092968
• Log P: -0.79701936
• Molar Refractivity: 98.8337 cm^3
• Polarizability: 36.90033 Å^3
• Polar Surface Area: 176.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds