N-{1-[(2S,4R,5S)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-({[bis(propan-2-yl)amino](2-cyanoethoxy)phosphanyl}oxy)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}acetamide

• ChemBase ID: 288944
• Molecular Formular: C41H50N5O8P
• Molecular Mass: 771.838161
• Monoisotopic Mass: 771.33970022
• SMILES: CC(N(C(C)C)P(O[C@H]1[C@H](COC(c2ccc(OC)cc2)(c2ccc(OC)cc2)c2ccccc2)O[C@H](n2ccc(NC(=O)C)nc2=O)C1)OCCC#N)C
• Canonical SMILES: N#CCCOP(N(C(C)C)C(C)C)O[C@@H]1C[C@H](O[C@H]1COC(c1ccc(cc1)OC)(c1ccc(cc1)OC)c1ccccc1)n1ccc(nc1=O)NC(=O)C
• InChI: InChI=1S/C41H50N5O8P/c1-28(2)46(29(3)4)55(52-25-11-23-42)54-36-26-39(45-24-22-38(43-30(5)47)44-40(45)48)53-37(36)27-51-41(31-12-9-8-10-13-31,32-14-18-34(49-6)19-15-32)33-16-20-35(50-7)21-17-33/h8-10,12-22,24,28-29,36-37,39H,11,25-27H2,1-7H3,(H,43,44,47,48)/t36-,37+,39+,55?/m1/s1
• InChIKey: MECWEBCHRKVTNV-QQIWIMIASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2S,4R,5S)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-({[bis(propan-2-yl)amino](2-cyanoethoxy)phosphanyl}oxy)oxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}acetamide
• IUPAC Traditional name: N-{1-[(2S,4R,5S)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-{[(2-cyanoethoxy)(diisopropylamino)phosphanyl]oxy}oxolan-2-yl]-2-oxopyrimidin-4-yl}acetamide
• Synonyms: Ac-dC Phosphoramidite

Database IDs

• CAS Number: 154110-40-4
• PubChem SID: 180674475
• PubChem CID: 70700205

CALCULATED PROPERTIES

• Acid pKa: 13.205023
• H Acceptors: 11
• H Donor: 1
• LogD (pH = 5.5): 3.0267396
• LogD (pH = 7.4): 4.56777
• Log P: 6.0431
• Molar Refractivity: 209.8657 cm^3
• Polarizability: 81.54022 Å^3
• Polar Surface Area: 144.18 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%