1-[(2R,5S)-2-{[(tert-butyldimethylsilyl)oxy]methyl}-1,3-oxathiolan-5-yl]-5-fluoro-1,2,3,4-tetrahydro(2-13C,1,3-15N2)pyrimidine-2,4-dione

• ChemBase ID: 169110
• Molecular Formular: C14H23FN2O4SSi
• Molecular Mass: 365.47179583
• Monoisotopic Mass: 365.1106076
• SMILES: C1S[C@@H](O[C@@H]1[15n]1cc(c(=O)[15nH][13c]1=O)F)CO[Si](C(C)(C)C)(C)C
• Canonical SMILES: O=c1[15nH][13c](=O)[15n](cc1F)[C@@H]1CS[C@@H](O1)CO[Si](C(C)(C)C)(C)C
• InChI: InChI=1S/C14H23FN2O4SSi/c1-14(2,3)23(4,5)20-7-11-21-10(8-22-11)17-6-9(15)12(18)16-13(17)19/h6,10-11H,7-8H2,1-5H3,(H,16,18,19)/t10-,11+/m0/s1/i13+1,16+1,17+1
• InChIKey: GDOJFNBPPKKOCH-HDIORGBPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,5S)-2-{[(tert-butyldimethylsilyl)oxy]methyl}-1,3-oxathiolan-5-yl]-5-fluoro-1,2,3,4-tetrahydro(2-^1^3C,1,3-^1^5N₂)pyrimidine-2,4-dione
• IUPAC Traditional name: 1-[(2R,5S)-2-{[(tert-butyldimethylsilyl)oxy]methyl}-1,3-oxathiolan-5-yl]-5-fluoro(2-^1^3C,1,3-^1^5N₂)-3H-pyrimidine-2,4-dione
• Synonyms: 1-((2R,5S)-2-((tert-Butyldimethylsilyloxy)methyl)-1,3-oxathiolan-5-yl)-5-fluoropyrimidine-2,4(1H,3H)-dione-13C,15N2; cis-5-Fluoro-1-[2-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]-1,3-oxathiolan-5-yl]-2,4(1H,3H)-pyrimidinedione-13C,15N2

Database IDs

• CAS Number: 1217650-77-5
• PubChem SID: 162263242
• PubChem CID: 46781614

CALCULATED PROPERTIES

• Acid pKa: 7.677286
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.787443
• LogD (pH = 7.4): 2.607799
• Log P: 2.7903
• Molar Refractivity: 83.2363 cm^3
• Polarizability: 34.493073 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Diethyl Ether; Ethyl Acetate; Tetrahydrofuran
• Apperance: Off-White Solid