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

• ChemBase ID: 288945
• Molecular Formular: C53H66N7O8PSi
• Molecular Mass: 988.192501
• Monoisotopic Mass: 987.44797527
• SMILES: CC(N(C(C)C)P(O[C@@H]1[C@@H](COC(c2ccc(OC)cc2)(c2ccc(OC)cc2)c2ccccc2)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc23)[C@@H]1O[Si](C)(C(C)(C)C)C)OCCC#N)C
• Canonical SMILES: N#CCCOP(N(C(C)C)C(C)C)O[C@@H]1[C@@H](COC(c2ccc(cc2)OC)(c2ccc(cc2)OC)c2ccccc2)O[C@H]([C@@H]1O[Si](C(C)(C)C)(C)C)n1cnc2c1ncnc2NC(=O)c1ccccc1
• InChI: InChI=1S/C53H66N7O8PSi/c1-36(2)60(37(3)4)69(65-32-18-31-54)67-46-44(33-64-53(39-21-16-13-17-22-39,40-23-27-42(62-8)28-24-40)41-25-29-43(63-9)30-26-41)66-51(47(46)68-70(10,11)52(5,6)7)59-35-57-45-48(55-34-56-49(45)59)58-50(61)38-19-14-12-15-20-38/h12-17,19-30,34-37,44,46-47,51H,18,32-33H2,1-11H3,(H,55,56,58,61)/t44-,46-,47-,51-,69?/m1/s1
• InChIKey: FFXHNCNNHASXCT-RFMFGJHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{9-[(2R,3R,4R,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-({[bis(propan-2-yl)amino](2-cyanoethoxy)phosphanyl}oxy)-3-[(tert-butyldimethylsilyl)oxy]oxolan-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-{[(2-cyanoethoxy)(diisopropylamino)phosphanyl]oxy}oxolan-2-yl]purin-6-yl}benzamide
• Synonyms: Bz-rA Phosphoramidite

Database IDs

• CAS Number: 104992-55-4
• PubChem SID: 180674476
• PubChem CID: 11355126

CALCULATED PROPERTIES

• Acid pKa: 8.379502
• H Acceptors: 13
• H Donor: 1
• LogD (pH = 5.5): 6.735751
• LogD (pH = 7.4): 8.249187
• Log P: 8.958231
• Molar Refractivity: 271.2646 cm^3
• Polarizability: 107.052864 Å^3
• Polar Surface Area: 164.34 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%