4-amino-5-fluoro-1-[(2R,5S)-2-[(methylsulfanyl)methyl]-1,3-oxathiolan-5-yl]-1,2-dihydropyrimidin-2-one

• ChemBase编号: 167989
• 分子式: C9H12FN3O2S2
• 平均质量: 277.3388832
• 单一同位素质量: 277.03549686
• SMILES: n1c(=O)n(cc(c1N)F)[C@@H]1CS[C@@H](O1)CSC
• Canonical SMILES: CSC[C@@H]1O[C@@H](CS1)n1cc(F)c(nc1=O)N
• InChI: InChI=1S/C9H12FN3O2S2/c1-16-4-7-15-6(3-17-7)13-2-5(10)8(11)12-9(13)14/h2,6-7H,3-4H2,1H3,(H2,11,12,14)/t6-,7+/m0/s1
• InChIKey: FVBDQZPRPOQFGT-NKWVEPMBSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-5-fluoro-1-[(2R,5S)-2-[(methylsulfanyl)methyl]-1,3-oxathiolan-5-yl]-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4-amino-5-fluoro-1-[(2R,5S)-2-[(methylsulfanyl)methyl]-1,3-oxathiolan-5-yl]pyrimidin-2-one
• 别名: (-)-2’,3’-Dideoxy-5-fluoro-3’-thiacytidine 6’-Disulfide; (-)-2'-Deoxy-5-fluoro-3'-thiacytidine 6’-Disulfide; Emtricitabine 6'-Disulfide

登记号

• PubChem SID: 162262121
• PubChem CID: 71316321

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.358105
• LogD (pH = 7.4): 0.358105
• Log P: 0.358105
• 摩尔折射率: 66.3114 cm^3
• 极化性: 25.368074 Å^3
• 极化表面积: 67.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - E525015

An impurity of Emtricitabine synthesis.