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

• ChemBase ID: 189253
• Molecular Formular: C15H17N7O5
• Molecular Mass: 375.33938
• Monoisotopic Mass: 375.12911668
• SMILES: n1(c(nc2c1ncnc2N)NN=Cc1occc1)C1C(C(C(O1)CO)O)O
• Canonical SMILES: OCC1OC(C(C1O)O)n1c(NN=Cc2ccco2)nc2c1ncnc2N
• InChI: InChI=1S/C15H17N7O5/c16-12-9-13(18-6-17-12)22(14-11(25)10(24)8(5-23)27-14)15(20-9)21-19-4-7-2-1-3-26-7/h1-4,6,8,10-11,14,23-25H,5H2,(H,20,21)(H2,16,17,18)
• InChIKey: ZXYMWJFGLVDXDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245163
• PubChem CID: 3369544

CALCULATED PROPERTIES

• Acid pKa: 12.159908
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): -0.5806862
• LogD (pH = 7.4): -0.5204196
• Log P: -0.5191003
• Molar Refractivity: 93.3815 cm^3
• Polarizability: 34.738903 Å^3
• Polar Surface Area: 177.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Z/E Isomers
• Classification: Derivatives & analogs of Natural Compounds