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

• ChemBase ID: 201686
• Molecular Formular: C18H21N7O6
• Molecular Mass: 431.40264
• Monoisotopic Mass: 431.15533143
• SMILES: n1(c(nc2c1ncnc2N)N/N=C/c1c(c(OC)ccc1)O)[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(N/N=C/c2cccc(c2O)OC)nc2c1ncnc2N
• InChI: InChI=1S/C18H21N7O6/c1-30-9-4-2-3-8(12(9)27)5-22-24-18-23-11-15(19)20-7-21-16(11)25(18)17-14(29)13(28)10(6-26)31-17/h2-5,7,10,13-14,17,26-29H,6H2,1H3,(H,23,24)(H2,19,20,21)/b22-5+/t10-,13-,14-,17-/m1/s1
• InChIKey: BCAZVYQDWDEVQV-OHIHDDHQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257596
• PubChem CID: 16399906

CALCULATED PROPERTIES

• Acid pKa: 9.258125
• H Acceptors: 12
• H Donor: 6
• LogD (pH = 5.5): -0.14948174
• LogD (pH = 7.4): -0.056105647
• Log P: -0.040583517
• Molar Refractivity: 109.4347 cm^3
• Polarizability: 40.961845 Å^3
• Polar Surface Area: 193.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds