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

• ChemBase ID: 199404
• Molecular Formular: C19H21Cl2N7O5
• Molecular Mass: 498.31994
• Monoisotopic Mass: 497.09812217
• SMILES: n1(c(nc2c1ncnc2N)N/N=C(/COc1c(cc(cc1)Cl)Cl)\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(N/N=C(/COc2ccc(cc2Cl)Cl)\C)nc2c1ncnc2N
• InChI: InChI=1S/C19H21Cl2N7O5/c1-8(6-32-11-3-2-9(20)4-10(11)21)26-27-19-25-13-16(22)23-7-24-17(13)28(19)18-15(31)14(30)12(5-29)33-18/h2-4,7,12,14-15,18,29-31H,5-6H2,1H3,(H,25,27)(H2,22,23,24)/b26-8+/t12-,14-,15-,18-/m1/s1
• InChIKey: CJQACVUJEJELMU-RDMUAEILSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255314
• PubChem CID: 16399398

CALCULATED PROPERTIES

• Acid pKa: 12.400284
• H Acceptors: 11
• H Donor: 5
• LogD (pH = 5.5): 1.5004274
• LogD (pH = 7.4): 1.563834
• Log P: 1.5661776
• Molar Refractivity: 120.1151 cm^3
• Polarizability: 46.031857 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