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

• ChemBase ID: 288300
• Molecular Formular: C32H33N5O4
• Molecular Mass: 551.63552
• Monoisotopic Mass: 551.25325456
• SMILES: O[C@H]1[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)C[C@@H]1n1cnc2c(OCc3ccccc3)nc(N)nc12
• Canonical SMILES: Nc1nc(OCc2ccccc2)c2c(n1)n(cn2)[C@H]1C[C@@H]([C@H]([C@@H]1O)COCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C32H33N5O4/c33-32-35-30-28(31(36-32)41-19-24-14-8-3-9-15-24)34-21-37(30)26-16-27(40-18-23-12-6-2-7-13-23)25(29(26)38)20-39-17-22-10-4-1-5-11-22/h1-15,21,25-27,29,38H,16-20H2,(H2,33,35,36)/t25-,26+,27+,29+/m1/s1
• InChIKey: SYPCZZWUNIHLBU-COROXYKFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 142217-77-4
• PubChem SID: 180673831
• PubChem CID: 45789858

CALCULATED PROPERTIES

• Acid pKa: 14.086969
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 4.724367
• LogD (pH = 7.4): 4.7246623
• Log P: 4.724666
• Molar Refractivity: 156.5867 cm^3
• Polarizability: 60.562386 Å^3
• Polar Surface Area: 117.54 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%