N-{9-[(2R,3R,4R,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-3-[(tert-butyldimethylsilyl)oxy]-4-hydroxyoxolan-2-yl]-6-oxo-6,9-dihydro-1H-purin-2-yl}-2-methylpropanamide

• ChemBase ID: 288951
• Molecular Formular: C41H51N5O8Si
• Molecular Mass: 769.95784
• Monoisotopic Mass: 769.35069015
• SMILES: CC(C)C(=O)Nc1[nH]c(=O)c2c(n1)n(cn2)[C@@H]1O[C@H](COC(c2ccc(OC)cc2)(c2ccc(OC)cc2)c2ccccc2)[C@@H](O)[C@H]1O[Si](C)(C(C)(C)C)C
• 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)n1cnc2c1nc(NC(=O)C(C)C)[nH]c2=O
• InChI: InChI=1S/C41H51N5O8Si/c1-25(2)36(48)44-39-43-35-32(37(49)45-39)42-24-46(35)38-34(54-55(8,9)40(3,4)5)33(47)31(53-38)23-52-41(26-13-11-10-12-14-26,27-15-19-29(50-6)20-16-27)28-17-21-30(51-7)22-18-28/h10-22,24-25,31,33-34,38,47H,23H2,1-9H3,(H2,43,44,45,48,49)/t31-,33-,34-,38-/m1/s1
• InChIKey: JMCNKJFOIJGYRG-CJEGOSRCSA-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]-6-oxo-6,9-dihydro-1H-purin-2-yl}-2-methylpropanamide
• IUPAC Traditional name: N-{9-[(2R,3R,4R,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-3-[(tert-butyldimethylsilyl)oxy]-4-hydroxyoxolan-2-yl]-6-oxo-1H-purin-2-yl}-2-methylpropanamide
• Synonyms: 5'-O-DMT-2'-O-iBu-N-Bz-Guanosine

Database IDs

• CAS Number: 81279-39-2
• PubChem SID: 180674482
• PubChem CID: 11787596

CALCULATED PROPERTIES

• Acid pKa: 9.02702
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): 5.7537766
• LogD (pH = 7.4): 5.7445064
• Log P: 5.7539
• Molar Refractivity: 205.8422 cm^3
• Polarizability: 81.21689 Å^3
• Polar Surface Area: 154.76 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%