4-{[5-(4-benzamido-2-oxo-1,2-dihydropyrimidin-1-yl)-2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}oxolan-3-yl]oxy}-4-oxobutanoic acid

• ChemBase ID: 131764
• Molecular Formular: C41H39N3O10
• Molecular Mass: 733.76246
• Monoisotopic Mass: 733.26354446
• SMILES: COc1ccc(cc1)C(c1ccccc1)(c1ccc(cc1)OC)OCC1C(CC(O1)n1ccc(nc1=O)NC(=O)c1ccccc1)OC(=O)CCC(=O)O
• Canonical SMILES: COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OCC1OC(CC1OC(=O)CCC(=O)O)n1ccc(nc1=O)NC(=O)c1ccccc1
• InChI: InChI=1S/C41H39N3O10/c1-50-31-17-13-29(14-18-31)41(28-11-7-4-8-12-28,30-15-19-32(51-2)20-16-30)52-26-34-33(54-38(47)22-21-37(45)46)25-36(53-34)44-24-23-35(43-40(44)49)42-39(48)27-9-5-3-6-10-27/h3-20,23-24,33-34,36H,21-22,25-26H2,1-2H3,(H,45,46)(H,42,43,48,49)
• InChIKey: GJWDGMQWTLYOCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(4-benzamido-2-oxo-1,2-dihydropyrimidin-1-yl)-2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}oxolan-3-yl]oxy}-4-oxobutanoic acid
• IUPAC Traditional name: 4-{[5-(4-benzamido-2-oxopyrimidin-1-yl)-2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}oxolan-3-yl]oxy}-4-oxobutanoic acid
• Synonyms: N4-Benzoyl-5′-O-(4,4′-dimethoxytrityl)-2′-deoxycytidine 3′-O-succinic acid

Database IDs

• CAS Number: 74405-44-0
• EC Number: 277-853-2
• MDL Number: MFCD00057442
• PubChem SID: 24891782; 162226041
• PubChem CID: 4990839

CALCULATED PROPERTIES

• Acid pKa: 3.8466969
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): 3.9823549
• LogD (pH = 7.4): 2.3991494
• Log P: 5.639464
• Molar Refractivity: 195.921 cm^3
• Polarizability: 75.691284 Å^3
• Polar Surface Area: 162.29 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Purity: ~95%