6-(benzyloxy)-9-[(1S,3S)-4-(benzyloxy)-3-[(benzyloxy)methyl]-2-methylidenecyclopentyl]-N-[(4-methoxyphenyl)diphenylmethyl]-9H-purin-2-amine

• ChemBase ID: 288302
• Molecular Formular: C53H49N5O4
• Molecular Mass: 819.98726
• Monoisotopic Mass: 819.37845507
• SMILES: COc1ccc(C(Nc2nc(OCc3ccccc3)c3ncn([C@@H]4C(=C)[C@@H](COCc5ccccc5)C(OCc5ccccc5)C4)c3n2)(c2ccccc2)c2ccccc2)cc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)(c1ccccc1)Nc1nc(OCc2ccccc2)c2c(n1)n(cn2)[C@H]1CC([C@@H](C1=C)COCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C53H49N5O4/c1-38-46(36-60-33-39-18-8-3-9-19-39)48(61-34-40-20-10-4-11-21-40)32-47(38)58-37-54-49-50(58)55-52(56-51(49)62-35-41-22-12-5-13-23-41)57-53(42-24-14-6-15-25-42,43-26-16-7-17-27-43)44-28-30-45(59-2)31-29-44/h3-31,37,46-48H,1,32-36H2,2H3,(H,55,56,57)/t46-,47+,48?/m1/s1
• InChIKey: OXHGMTPGAFKZHK-SHRDPCBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-9-[(1S,3S)-4-(benzyloxy)-3-[(benzyloxy)methyl]-2-methylidenecyclopentyl]-N-[(4-methoxyphenyl)diphenylmethyl]-9H-purin-2-amine
• IUPAC Traditional name: 6-(benzyloxy)-9-[(1S,3S)-4-(benzyloxy)-3-[(benzyloxy)methyl]-2-methylidenecyclopentyl]-N-[(4-methoxyphenyl)diphenylmethyl]purin-2-amine
• Synonyms: 6-(Benzyloxy)-9-((1S,3S)-4-(benzyloxy)-3-((benzyloxy)methyl)-2-methylenecyclopentyl)-N-((4-methoxyphenyl)diphenylmethyl)-9H-purin-2-amine

Database IDs

• CAS Number: 142217-80-9
• PubChem SID: 180673833
• PubChem CID: 46863912

CALCULATED PROPERTIES

• Acid pKa: 10.81995
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 10.934633
• LogD (pH = 7.4): 10.934601
• Log P: 10.934759
• Molar Refractivity: 246.7649 cm^3
• Polarizability: 94.82326 Å^3
• Polar Surface Area: 92.55 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%