1-(5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-hydroxyoxolan-2-yl)-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 103203
• Molecular Formular: C31H32N2O7
• Molecular Mass: 544.59498
• Monoisotopic Mass: 544.22095137
• SMILES: COc1ccc(cc1)C(OCC1OC(CC1O)n1cc(C)c(=O)[nH]c1=O)(c1ccccc1)c1ccc(OC)cc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OCC1OC(CC1O)n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C31H32N2O7/c1-20-18-33(30(36)32-29(20)35)28-17-26(34)27(40-28)19-39-31(21-7-5-4-6-8-21,22-9-13-24(37-2)14-10-22)23-11-15-25(38-3)16-12-23/h4-16,18,26-28,34H,17,19H2,1-3H3,(H,32,35,36)
• InChIKey: UBTJZUKVKGZHAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-hydroxyoxolan-2-yl)-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-(5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-hydroxyoxolan-2-yl)-5-methyl-3H-pyrimidine-2,4-dione
• Synonyms: 5'-DMT-T; 5'-O-(4,4'-Dimethoxytrityl )thymidine; 5'-DIMETHOXYTRITYL THYMIDINE

Database IDs

• CAS Number: 40615-39-2
• EC Number: 255-003-1
• PubChem SID: 162090565
• PubChem CID: 627554

CALCULATED PROPERTIES

• Acid pKa: 9.960286
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 4.3656707
• LogD (pH = 7.4): 4.3645053
• Log P: 4.3656855
• Molar Refractivity: 148.1398 cm^3
• Polarizability: 57.527832 Å^3
• Polar Surface Area: 106.56 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: 0°C