(1R,2S,3S,5S)-3-(benzyloxy)-2-[(benzyloxy)methyl]-5-(6-methoxy-2-{[(4-methoxyphenyl)diphenylmethyl]amino}(4,6-13C2,7-15N)-9H-purin-9-yl)cyclopentan-1-ol

• ChemBase ID: 172996
• Molecular Formular: C46H45N5O5
• Molecular Mass: 750.85871857
• Monoisotopic Mass: 750.34581413
• SMILES: n1c(n[13c]2c([13c]1OC)[15n]cn2[C@H]1C[C@@H]([C@H]([C@H]1O)COCc1ccccc1)OCc1ccccc1)NC(c1ccccc1)(c1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)(c1ccccc1)Nc1n[13c](OC)c2[13c](n1)n(c[15n]2)[C@H]1C[C@@H]([C@H]([C@H]1O)COCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C46H45N5O5/c1-53-37-25-23-36(24-26-37)46(34-19-11-5-12-20-34,35-21-13-6-14-22-35)50-45-48-43-41(44(49-45)54-2)47-31-51(43)39-27-40(56-29-33-17-9-4-10-18-33)38(42(39)52)30-55-28-32-15-7-3-8-16-32/h3-26,31,38-40,42,52H,27-30H2,1-2H3,(H,48,49,50)/t38-,39+,40+,42-/m1/s1/i43+1,44+1,47+1
• InChIKey: FCPXDOLPQVEZQT-UBQHKPAESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,3S,5S)-3-(benzyloxy)-2-[(benzyloxy)methyl]-5-(6-methoxy-2-{[(4-methoxyphenyl)diphenylmethyl]amino}(4,6-^1^3C₂,7-^1^5N)-9H-purin-9-yl)cyclopentan-1-ol
• IUPAC Traditional name: (1R,2S,3S,5S)-3-(benzyloxy)-2-[(benzyloxy)methyl]-5-(6-methoxy-2-{[(4-methoxyphenyl)diphenylmethyl]amino}(4,6-^1^3C₂,7-^1^5N)purin-9-yl)cyclopentan-1-ol
• Synonyms: (1S,2S,3S,5S)-5-[6-Methoxy-2-[[(4-methoxyphenyl)diphenylmethyl]amino]-9H-purin-9-yl-8-13C2,15N]-3-(phenylmethoxy)-2-[(phenylmethoxy)methyl]-cyclopentanol

Database IDs

• PubChem SID: 164228906
• PubChem CID: 71750094

CALCULATED PROPERTIES

• Acid pKa: 10.830865
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 8.301167
• LogD (pH = 7.4): 8.301028
• Log P: 8.301181
• Molar Refractivity: 218.9809 cm^3
• Polarizability: 84.11625 Å^3
• Polar Surface Area: 112.78 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - M263072

Protected Entecavir (E558902) derivative.