1-[(2R,5S)-2-{[(tert-butyldimethylsilyl)oxy]methyl}-1,3-oxathiolan-5-yl]-5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 169109
• 分子式: C14H23FN2O4SSi
• 平均质量: 362.4923232
• 单一同位素质量: 362.11318298
• SMILES: C1S[C@@H](O[C@@H]1n1cc(c(=O)[nH]c1=O)F)CO[Si](C(C)(C)C)(C)C
• Canonical SMILES: O=c1[nH]c(=O)n(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
• InChIKey: GDOJFNBPPKKOCH-WDEREUQCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,5S)-2-{[(tert-butyldimethylsilyl)oxy]methyl}-1,3-oxathiolan-5-yl]-5-fluoro-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-[(2R,5S)-2-{[(tert-butyldimethylsilyl)oxy]methyl}-1,3-oxathiolan-5-yl]-5-fluoro-3H-pyrimidine-2,4-dione
• 别名: 1-((2R,5S)-2-((tert-Butyldimethylsilyloxy)methyl)-1,3-oxathiolan-5-yl)-5-fluoropyrimidine-2,4(1H,3H)-dione; cis-5-Fluoro-1-[2-[[[(1,1-dimethylethyl)dimethylsilyl]oxy]methyl]-1,3-oxathiolan-5-yl]-2,4(1H,3H)-pyrimidinedione

登记号

• CAS号: 1217659-69-2
• PubChem SID: 162263241
• PubChem CID: 46781613

理论计算性质

• Acid pKa: 7.677286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.787443
• LogD (pH = 7.4): 2.607799
• Log P: 2.7903
• 摩尔折射率: 83.2363 cm^3
• 极化性: 34.493073 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Diethyl Ether; Ethyl Acetate
• 外观: Off-White Solid