N-{1-[(2R,4S,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-hydroxyoxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}benzamide

• ChemBase ID: 131298
• Molecular Formular: C37H35N3O7
• Molecular Mass: 633.6897
• Monoisotopic Mass: 633.24750048
• SMILES: COc1ccc(cc1)C(c1ccccc1)(c1ccc(cc1)OC)OC[C@@H]1[C@H](C[C@@H](O1)n1ccc(nc1=O)NC(=O)c1ccccc1)O
• Canonical SMILES: COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OC[C@H]1O[C@H](C[C@@H]1O)n1ccc(nc1=O)NC(=O)c1ccccc1
• InChI: InChI=1S/C37H35N3O7/c1-44-29-17-13-27(14-18-29)37(26-11-7-4-8-12-26,28-15-19-30(45-2)20-16-28)46-24-32-31(41)23-34(47-32)40-22-21-33(39-36(40)43)38-35(42)25-9-5-3-6-10-25/h3-22,31-32,34,41H,23-24H2,1-2H3,(H,38,39,42,43)/t31-,32+,34+/m0/s1
• InChIKey: MYSNCIZBPUPZMQ-VOTWKOMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2R,4S,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-hydroxyoxolan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}benzamide
• IUPAC Traditional name: N-{1-[(2R,4S,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-hydroxyoxolan-2-yl]-2-oxopyrimidin-4-yl}benzamide
• Synonyms: Bz-DMT-dC; N4-Benzoyl-5′-O-(4,4′-dimethoxytrityl)-2′-deoxycytidine; N4-苯甲酰基-5′-O-(4,4′-二甲氧基三苯基)-2′-脱氧胞苷

Database IDs

• CAS Number: 67219-55-0
• EC Number: 266-605-9
• MDL Number: MFCD00010114
• Beilstein Number: 601627
• PubChem SID: 24891781; 24847916; 24855646; 162225576
• PubChem CID: 2724490

CALCULATED PROPERTIES

• Acid pKa: 12.903136
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 5.373476
• LogD (pH = 7.4): 5.3734746
• Log P: 5.373476
• Molar Refractivity: 175.8762 cm^3
• Polarizability: 67.621796 Å^3
• Polar Surface Area: 118.92 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 45-46-36/37/38
• Safety Statements: 53-26-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H319-H335-H340-H350
• GHS Precautionary statements: P201-P261-P305 + P351 + P338-P308 + P313
• Personal Protective Equipment: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ~98%; ≥98.0% (HPLC); 95%
• Grade: purum
• Empirical Formula (Hill Notation): C37H35N3O7

DETAILS

Sigma Aldrich - 258504

Packaging
1 g in glass bottle
Application
Research tool for anti-viral and anti-cancer studies.1