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

• ChemBase ID: 132049
• Molecular Formular: C35H36N2O10
• Molecular Mass: 644.66774
• Monoisotopic Mass: 644.23699536
• SMILES: Cc1cn(c(=O)[nH]c1=O)C1CC(C(O1)COC(c1ccccc1)(c1ccc(cc1)OC)c1ccc(cc1)OC)OC(=O)CCC(=O)O
• Canonical SMILES: COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OCC1OC(CC1OC(=O)CCC(=O)O)n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C35H36N2O10/c1-22-20-37(34(42)36-33(22)41)30-19-28(47-32(40)18-17-31(38)39)29(46-30)21-45-35(23-7-5-4-6-8-23,24-9-13-26(43-2)14-10-24)25-11-15-27(44-3)16-12-25/h4-16,20,28-30H,17-19,21H2,1-3H3,(H,38,39)(H,36,41,42)
• InChIKey: ZGIVSINMMBIEBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-3-yl)oxy]-4-oxobutanoic acid
• IUPAC Traditional name: 4-[(2-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-3-yl)oxy]-4-oxobutanoic acid
• Synonyms: DMT-dT 3′-succinate; 5′-O-(4,4′-Dimethoxytrityl)thymidine 3′-succinate triethylammonium salt

Database IDs

• EC Number: 277-851-1
• PubChem SID: 162226326
• PubChem CID: 13318298

CALCULATED PROPERTIES

• Acid pKa: 3.846696
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): 2.9745495
• LogD (pH = 7.4): 1.3901801
• Log P: 4.631674
• Molar Refractivity: 168.1846 cm^3
• Polarizability: 65.61368 Å^3
• Polar Surface Area: 149.93 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-40
• Safety Statements: 22-26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335-H351
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• 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