N-{9-[(2R,3R,4R,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-3-[(tert-butyldimethylsilyl)oxy]-4-hydroxyoxolan-2-yl]-9H-purin-6-yl}benzamide

• ChemBase ID: 288949
• Molecular Formular: C44H49N5O7Si
• Molecular Mass: 787.97466
• Monoisotopic Mass: 787.34012547
• SMILES: O=C(Nc1c2ncn([C@@H]3O[C@H](COC(c4ccc(OC)cc4)(c4ccc(OC)cc4)c4ccccc4)[C@@H](O)[C@H]3O[Si](C)(C(C)(C)C)C)c2ncn1)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O[Si](C(C)(C)C)(C)C)n1cnc2c1ncnc2NC(=O)c1ccccc1
• InChI: InChI=1S/C44H49N5O7Si/c1-43(2,3)57(6,7)56-38-37(50)35(55-42(38)49-28-47-36-39(45-27-46-40(36)49)48-41(51)29-14-10-8-11-15-29)26-54-44(30-16-12-9-13-17-30,31-18-22-33(52-4)23-19-31)32-20-24-34(53-5)25-21-32/h8-25,27-28,35,37-38,42,50H,26H2,1-7H3,(H,45,46,48,51)/t35-,37-,38-,42-/m1/s1
• InChIKey: DAZIGOPASNJPCJ-GNECSJIWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{9-[(2R,3R,4R,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-3-[(tert-butyldimethylsilyl)oxy]-4-hydroxyoxolan-2-yl]-9H-purin-6-yl}benzamide
• IUPAC Traditional name: N-{9-[(2R,3R,4R,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-3-[(tert-butyldimethylsilyl)oxy]-4-hydroxyoxolan-2-yl]purin-6-yl}benzamide
• Synonyms: 5'-O-DMT-2'-O-TBDMS-N-Bz-Adenosine

Database IDs

• CAS Number: 81265-93-2
• PubChem SID: 180674480
• PubChem CID: 13871229

CALCULATED PROPERTIES

• Acid pKa: 8.553234
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): 7.5931025
• LogD (pH = 7.4): 7.565086
• Log P: 7.5939
• Molar Refractivity: 216.6046 cm^3
• Polarizability: 85.61877 Å^3
• Polar Surface Area: 139.08 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%