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

• ChemBase ID: 288374
• Molecular Formular: C33H33N5O3
• Molecular Mass: 547.64682
• Monoisotopic Mass: 547.25833994
• SMILES: Nc1nc(OCc2ccccc2)c2ncn([C@@H]3C(=C)[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)C3)c2n1
• Canonical SMILES: Nc1nc(OCc2ccccc2)c2c(n1)n(cn2)[C@H]1C[C@@H]([C@H](C1=C)COCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C33H33N5O3/c1-23-27(21-39-18-24-11-5-2-6-12-24)29(40-19-25-13-7-3-8-14-25)17-28(23)38-22-35-30-31(38)36-33(34)37-32(30)41-20-26-15-9-4-10-16-26/h2-16,22,27-29H,1,17-21H2,(H2,34,36,37)/t27-,28-,29-/m0/s1
• InChIKey: NZZOWGOYNQDEDC-AWCRTANDSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 204845-95-4
• MDL Number: MFCD09751008
• PubChem SID: 180673905
• PubChem CID: 46863913

CALCULATED PROPERTIES

• Acid pKa: 16.234196
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 5.633481
• LogD (pH = 7.4): 5.6337676
• Log P: 5.6337714
• Molar Refractivity: 159.7581 cm^3
• Polarizability: 61.634724 Å^3
• Polar Surface Area: 97.31 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%