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]-6-oxo-6,9-dihydro-1H-purin-2-yl}-2-methylpropanamide

• ChemBase ID: 288947
• Molecular Formular: C50H68N7O9PSi
• Molecular Mass: 970.175681
• Monoisotopic Mass: 969.45853995
• SMILES: CC(N(C(C)C)P(O[C@@H]1[C@@H](COC(c2ccc(OC)cc2)(c2ccc(OC)cc2)c2ccccc2)O[C@@H](n2cnc3c2nc(NC(=O)C(C)C)[nH]c3=O)[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)n1cnc2c1nc(NC(=O)C(C)C)[nH]c2=O
• InChI: InChI=1S/C50H68N7O9PSi/c1-32(2)45(58)54-48-53-44-41(46(59)55-48)52-31-56(44)47-43(66-68(12,13)49(7,8)9)42(65-67(63-29-17-28-51)57(33(3)4)34(5)6)40(64-47)30-62-50(35-18-15-14-16-19-35,36-20-24-38(60-10)25-21-36)37-22-26-39(61-11)27-23-37/h14-16,18-27,31-34,40,42-43,47H,17,29-30H2,1-13H3,(H2,53,54,55,58,59)/t40-,42-,43-,47-,67?/m1/s1
• InChIKey: PGJKESPHANLWME-FTZVBZPOSA-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]-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-{[(2-cyanoethoxy)(diisopropylamino)phosphanyl]oxy}oxolan-2-yl]-6-oxo-1H-purin-2-yl}-2-methylpropanamide
• Synonyms: I-bu-rG Phosphoramidite

Database IDs

• CAS Number: 147201-04-5
• PubChem SID: 180674478
• PubChem CID: 14376040

CALCULATED PROPERTIES

• Acid pKa: 9.253095
• H Acceptors: 13
• H Donor: 2
• LogD (pH = 5.5): 4.89646
• LogD (pH = 7.4): 6.428693
• Log P: 7.4103065
• Molar Refractivity: 260.5022 cm^3
• Polarizability: 102.65522 Å^3
• Polar Surface Area: 180.02 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%