6-[(2,2-diphenylethyl)amino]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-({[1-(pyridin-2-yl)piperidin-4-yl]carbamoyl}amino)ethyl]-9H-purine-2-carboxamide

• ChemBase ID: 130076
• Molecular Formular: C40H47N11O6
• Molecular Mass: 777.87128
• Monoisotopic Mass: 777.37107828
• SMILES: O=C(NC1CCN(c2ncccc2)CC1)NCCNC(=O)c1nc2c(ncn2[C@@H]2O[C@H](C(=O)NCC)[C@@H](O)[C@H]2O)c(n1)NCC(c1ccccc1)c1ccccc1
• Canonical SMILES: CCNC(=O)[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(nc2NCC(c1ccccc1)c1ccccc1)C(=O)NCCNC(=O)NC1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C40H47N11O6/c1-2-41-37(54)33-31(52)32(53)39(57-33)51-24-46-30-34(45-23-28(25-11-5-3-6-12-25)26-13-7-4-8-14-26)48-35(49-36(30)51)38(55)43-19-20-44-40(56)47-27-16-21-50(22-17-27)29-15-9-10-18-42-29/h3-15,18,24,27-28,31-33,39,52-53H,2,16-17,19-23H2,1H3,(H,41,54)(H,43,55)(H2,44,47,56)(H,45,48,49)/t31-,32+,33-,39+/m0/s1
• InChIKey: ZOTHAEBAWXWVID-HXEFRTELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2,2-diphenylethyl)amino]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-({[1-(pyridin-2-yl)piperidin-4-yl]carbamoyl}amino)ethyl]-9H-purine-2-carboxamide
• IUPAC Traditional name: 6-[(2,2-diphenylethyl)amino]-9-[(2R,3R,4S,5S)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]-N-[2-({[1-(pyridin-2-yl)piperidin-4-yl]carbamoyl}amino)ethyl]purine-2-carboxamide
• Synonyms: UK-432,097

Database IDs

• CAS Number: 380221-63-6
• PubChem SID: 162224361
• PubChem CID: 9833519
• Chemspider ID: 8009243
• Wikipedia Title: UK-432,097

CALCULATED PROPERTIES

• Acid pKa: 12.329009
• H Acceptors: 12
• H Donor: 7
• LogD (pH = 5.5): 1.1467061
• LogD (pH = 7.4): 2.0192332
• Log P: 2.0640757
• Molar Refractivity: 212.6673 cm^3
• Polarizability: 80.52949 Å^3
• Polar Surface Area: 220.78 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false