(1S,2S,3S,5S)-3-(benzyloxy)-5-[6-(benzyloxy)-2-{[(4-methoxyphenyl)diphenylmethyl]amino}-9H-purin-9-yl]-2-[(benzyloxy)methyl]cyclopentan-1-ol

• ChemBase ID: 288301
• Molecular Formular: C52H49N5O5
• Molecular Mass: 823.97596
• Monoisotopic Mass: 823.37336969
• SMILES: O[C@H]1[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)C[C@@H]1n1cnc2c(OCc3ccccc3)nc(NC(c3ccccc3)(c3ccc(OC)cc3)c3ccccc3)nc12
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)(c1ccccc1)Nc1nc(OCc2ccccc2)c2c(n1)n(cn2)[C@H]1C[C@@H]([C@H]([C@@H]1O)COCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C52H49N5O5/c1-59-43-29-27-42(28-30-43)52(40-23-13-5-14-24-40,41-25-15-6-16-26-41)56-51-54-49-47(50(55-51)62-34-39-21-11-4-12-22-39)53-36-57(49)45-31-46(61-33-38-19-9-3-10-20-38)44(48(45)58)35-60-32-37-17-7-2-8-18-37/h2-30,36,44-46,48,58H,31-35H2,1H3,(H,54,55,56)/t44-,45+,46+,48+/m1/s1
• InChIKey: ZLWZEFPIJWNPCO-ABKHIKNWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,3S,5S)-3-(benzyloxy)-5-[6-(benzyloxy)-2-{[(4-methoxyphenyl)diphenylmethyl]amino}-9H-purin-9-yl]-2-[(benzyloxy)methyl]cyclopentan-1-ol
• IUPAC Traditional name: (1S,2S,3S,5S)-3-(benzyloxy)-5-[6-(benzyloxy)-2-{[(4-methoxyphenyl)diphenylmethyl]amino}purin-9-yl]-2-[(benzyloxy)methyl]cyclopentan-1-ol
• Synonyms: (1S,2S,3S,5S)-3-(benzyloxy)-5-(6-(benzyloxy)-2-(((4-methoxyphenyl)diphenylmethyl)amino)-9H-purin-9-yl)-2-((benzyloxy)methyl)cyclopentanol

Database IDs

• CAS Number: 142217-78-5
• PubChem SID: 180673832
• PubChem CID: 18651543

CALCULATED PROPERTIES

• Acid pKa: 10.821728
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 10.025524
• LogD (pH = 7.4): 10.0254965
• Log P: 10.025654
• Molar Refractivity: 243.5935 cm^3
• Polarizability: 93.72696 Å^3
• Polar Surface Area: 112.78 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%