(2S,3S,4R,5R)-3-amino-5-(6-{[(2,5-dichlorophenyl)methyl]amino}-9H-purin-9-yl)-4-hydroxy-N-methyloxolane-2-carboxamide

• ChemBase ID: 126731
• Molecular Formular: C18H19Cl2N7O3
• Molecular Mass: 452.29456
• Monoisotopic Mass: 451.09264286
• SMILES: Clc1cc(c(Cl)cc1)CNc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)NC)[C@@H](N)[C@H]1O
• Canonical SMILES: CNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1N)O)n1cnc2c1ncnc2NCc1cc(Cl)ccc1Cl
• InChI: InChI=1S/C18H19Cl2N7O3/c1-22-17(29)14-11(21)13(28)18(30-14)27-7-26-12-15(24-6-25-16(12)27)23-5-8-4-9(19)2-3-10(8)20/h2-4,6-7,11,13-14,18,28H,5,21H2,1H3,(H,22,29)(H,23,24,25)/t11-,13+,14-,18+/m0/s1
• InChIKey: WFRYPIJMCFQCGT-MHMFGPJMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S,4R,5R)-3-amino-5-(6-{[(2,5-dichlorophenyl)methyl]amino}-9H-purin-9-yl)-4-hydroxy-N-methyloxolane-2-carboxamide
• IUPAC Traditional name: (2S,3S,4R,5R)-3-amino-5-(6-{[(2,5-dichlorophenyl)methyl]amino}purin-9-yl)-4-hydroxy-N-methyloxolane-2-carboxamide
• Synonyms: CP-532,903; CP-532,903

Database IDs

• CAS Number: 457612-59-8
• PubChem SID: 162221059
• PubChem CID: 10479002
• Chemspider ID: 8654410
• Wikipedia Title: CP-532,903

CALCULATED PROPERTIES

• Acid pKa: 12.962194
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -1.8114631
• LogD (pH = 7.4): -0.04557312
• Log P: 0.77342886
• Molar Refractivity: 111.155 cm^3
• Polarizability: 43.02052 Å^3
• Polar Surface Area: 140.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true