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

• ChemBase ID: 188682
• Molecular Formular: C15H17N7O4S
• Molecular Mass: 391.40498
• Monoisotopic Mass: 391.10627306
• SMILES: n1(c(nc2c1ncnc2N)N/N=C/c1sccc1)C1C(C(C(O1)CO)O)O
• Canonical SMILES: OCC1OC(C(C1O)O)n1c(N/N=C/c2cccs2)nc2c1ncnc2N
• InChI: InChI=1S/C15H17N7O4S/c16-12-9-13(18-6-17-12)22(14-11(25)10(24)8(5-23)26-14)15(20-9)21-19-4-7-2-1-3-27-7/h1-4,6,8,10-11,14,23-25H,5H2,(H,20,21)(H2,16,17,18)/b19-4+
• InChIKey: YUVTUYJOQQZKEH-RMOCHZDMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244592
• PubChem CID: 9662180

CALCULATED PROPERTIES

• Acid pKa: 12.410796
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): 0.2554091
• LogD (pH = 7.4): 0.32888708
• Log P: 0.33353445
• Molar Refractivity: 97.8805 cm^3
• Polarizability: 36.510277 Å^3
• Polar Surface Area: 163.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds