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

• ChemBase ID: 179315
• Molecular Formular: C29H26N2O4
• Molecular Mass: 466.52774
• Monoisotopic Mass: 466.18925732
• SMILES: C1=C[C@H](O[C@H]1n1cc(c(=O)[nH]c1=O)C)COC(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: Cc1cn([C@H]2C=C[C@H](O2)COC(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C29H26N2O4/c1-21-19-31(28(33)30-27(21)32)26-18-17-25(35-26)20-34-29(22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-19,25-26H,20H2,1H3,(H,30,32,33)/t25-,26+/m0/s1
• InChIKey: MIAKIEAKHPFXJJ-IZZNHLLZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1-[(2R,5S)-5-[(triphenylmethoxy)methyl]-2,5-dihydrofuran-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-methyl-1-[(2R,5S)-5-[(triphenylmethoxy)methyl]-2,5-dihydrofuran-2-yl]-3H-pyrimidine-2,4-dione
• Synonyms: 5-Methyl-1-(5-trityloxymethyl-2,5-dihydro-furan-2-yl)-1H-pyrimidine-2,4-dione; 5'-O-Trityl-2',3'-dehydrothymidine

Database IDs

• CAS Number: 5964-41-0
• PubChem SID: 164235225
• PubChem CID: 10874288

CALCULATED PROPERTIES

• Acid pKa: 9.952862
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.56826
• LogD (pH = 7.4): 5.5670753
• Log P: 5.5682755
• Molar Refractivity: 135.1177 cm^3
• Polarizability: 51.618687 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid