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

• ChemBase ID: 165927
• Molecular Formular: C31H31FN2O6
• Molecular Mass: 546.5860432
• Monoisotopic Mass: 546.21661494
• SMILES: c1(ccc(cc1)C(c1ccccc1)(c1ccc(cc1)OC)OC[C@@H]1[C@H](C[C@@H](O1)n1c(=O)[nH]c(=O)c(c1)C)F)OC
• Canonical SMILES: COc1ccc(cc1)C(c1ccc(cc1)OC)(c1ccccc1)OC[C@H]1O[C@H](C[C@@H]1F)n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C31H31FN2O6/c1-20-18-34(30(36)33-29(20)35)28-17-26(32)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/h4-16,18,26-28H,17,19H2,1-3H3,(H,33,35,36)/t26-,27+,28+/m0/s1
• InChIKey: DYWGIYQONVUVCS-UPRLRBBYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,4S,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-fluorooxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-[(2R,4S,5R)-5-{[bis(4-methoxyphenyl)(phenyl)methoxy]methyl}-4-fluorooxolan-2-yl]-5-methyl-3H-pyrimidine-2,4-dione
• Synonyms: 5'-O-[Bis(4-methoxyphenyl)phenylmethyl]-3'-deoxy-3'-fluorothymidine; 3'-Deoxy-3'-fluoro-5'-O-(4,4'-dimethoxytrityl)thymidine

Database IDs

• CAS Number: 290371-78-7
• PubChem SID: 162260060
• PubChem CID: 71315457

CALCULATED PROPERTIES

• Acid pKa: 9.710312
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.256751
• LogD (pH = 7.4): 5.254681
• Log P: 5.2567773
• Molar Refractivity: 146.4477 cm^3
• Polarizability: 56.606472 Å^3
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: White Solid