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

• ChemBase ID: 193690
• Molecular Formular: C17H19N7O5
• Molecular Mass: 401.37666
• Monoisotopic Mass: 401.14476674
• SMILES: n1(c(nc2c1ncnc2N)N/N=C/c1c(O)cccc1)C1C(C(C(O1)CO)O)O
• Canonical SMILES: OCC1OC(C(C1O)O)n1c(N/N=C/c2ccccc2O)nc2c1ncnc2N
• InChI: InChI=1S/C17H19N7O5/c18-14-11-15(20-7-19-14)24(16-13(28)12(27)10(6-25)29-16)17(22-11)23-21-5-8-3-1-2-4-9(8)26/h1-5,7,10,12-13,16,25-28H,6H2,(H,22,23)(H2,18,19,20)/b21-5+
• InChIKey: NVRAPKHZDCSSSJ-IGCPIRJNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249600
• PubChem CID: 6517642

CALCULATED PROPERTIES

• Acid pKa: 8.739929
• H Acceptors: 11
• H Donor: 6
• LogD (pH = 5.5): -0.0116567165
• LogD (pH = 7.4): 0.08482017
• Log P: 0.117087744
• Molar Refractivity: 102.9715 cm^3
• Polarizability: 38.406574 Å^3
• Polar Surface Area: 184.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds