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

• ChemBase ID: 193734
• Molecular Formular: C13H19N7O4
• Molecular Mass: 337.33446
• Monoisotopic Mass: 337.14985212
• SMILES: n1(c(nc2c1ncnc2N)NN=C(C)C)[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O
• Canonical SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1c(NN=C(C)C)nc2c1ncnc2N
• InChI: InChI=1S/C13H19N7O4/c1-5(2)18-19-13-17-7-10(14)15-4-16-11(7)20(13)12-9(23)8(22)6(3-21)24-12/h4,6,8-9,12,21-23H,3H2,1-2H3,(H,17,19)(H2,14,15,16)/t6-,8-,9-,12-/m1/s1
• InChIKey: OJWWZTVAPDQPMI-WOUKDFQISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249644
• PubChem CID: 16398174

CALCULATED PROPERTIES

• Acid pKa: 12.448392
• H Acceptors: 10
• H Donor: 5
• LogD (pH = 5.5): -1.3890015
• LogD (pH = 7.4): -1.1966542
• Log P: -1.1588153
• Molar Refractivity: 84.5434 cm^3
• Polarizability: 31.920355 Å^3
• Polar Surface Area: 163.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds