1-[(2R,4S,5R)-4-chloro-5-[(triphenylmethoxy)methyl]oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 164179
• Molecular Formular: C29H27ClN2O4
• Molecular Mass: 502.98868
• Monoisotopic Mass: 502.16593503
• SMILES: C1[C@@H]([C@H](O[C@H]1n1cc(c(=O)[nH]c1=O)C)COC(c1ccccc1)(c1ccccc1)c1ccccc1)Cl
• Canonical SMILES: Cl[C@H]1C[C@@H](O[C@@H]1COC(c1ccccc1)(c1ccccc1)c1ccccc1)n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C29H27ClN2O4/c1-20-18-32(28(34)31-27(20)33)26-17-24(30)25(36-26)19-35-29(21-11-5-2-6-12-21,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,18,24-26H,17,19H2,1H3,(H,31,33,34)/t24-,25+,26+/m0/s1
• InChIKey: UPBVZHGDVFKZMX-JIMJEQGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,4S,5R)-4-chloro-5-[(triphenylmethoxy)methyl]oxolan-2-yl]-5-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-[(2R,4S,5R)-4-chloro-5-[(triphenylmethoxy)methyl]oxolan-2-yl]-5-methyl-3H-pyrimidine-2,4-dione
• Synonyms: 3'-Chloro-3'-deoxy-5'-O-(triphenylmethyl)thymidine; 3'-Chloro-3'-deoxy-5'-O-tritylthymidine

Database IDs

• CAS Number: 34627-62-8
• PubChem SID: 162258314
• PubChem CID: 15228032

CALCULATED PROPERTIES

• Acid pKa: 9.710399
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 6.0355935
• LogD (pH = 7.4): 6.033524
• Log P: 6.0356197
• Molar Refractivity: 138.2644 cm^3
• Polarizability: 53.677628 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; DMSO
• Apperance: White Crystals