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

• ChemBase ID: 193821
• Molecular Formular: C19H23N7O5
• Molecular Mass: 429.42982
• Monoisotopic Mass: 429.17606687
• SMILES: n1(c(nc2c1ncnc2N)N/N=C/c1ccc(cc1)OCC)[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O
• Canonical SMILES: CCOc1ccc(cc1)/C=N/Nc1nc2c(n1[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO)ncnc2N
• InChI: InChI=1S/C19H23N7O5/c1-2-30-11-5-3-10(4-6-11)7-23-25-19-24-13-16(20)21-9-22-17(13)26(19)18-15(29)14(28)12(8-27)31-18/h3-7,9,12,14-15,18,27-29H,2,8H2,1H3,(H,24,25)(H2,20,21,22)/b23-7+/t12-,14-,15-,18-/m1/s1
• InChIKey: MFIJTTBRRAVRGS-JIBKXMJGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249731
• PubChem CID: 16398188

CALCULATED PROPERTIES

• Acid pKa: 12.4502735
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): 0.32579586
• LogD (pH = 7.4): 0.57971835
• Log P: 0.6197898
• Molar Refractivity: 112.2024 cm^3
• Polarizability: 42.124973 Å^3
• Polar Surface Area: 173.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds