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

• ChemBase编号: 72788
• 分子式: C8H10FN3O3S
• 平均质量: 247.2467032
• 单一同位素质量: 247.04269042
• SMILES: n1c(c(cn(c1=O)C1O[C@H](SC1)CO)F)N
• Canonical SMILES: Nc1nc(=O)n(cc1F)C1CS[C@@H](O1)CO
• InChI: InChI=1S/C8H10FN3O3S/c9-4-1-12(8(14)11-7(4)10)5-3-16-6(2-13)15-5/h1,5-6,13H,2-3H2,(H2,10,11,14)/t5?,6-/m1/s1
• InChIKey: XQSPYNMVSIKCOC-PRJDIBJQSA-N

名称和登记号

名称

• IUPAC标准名: 4-amino-5-fluoro-1-[(2R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 4-amino-5-fluoro-1-[(2R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
• 别名: Emtriva; Coviracil; Truvada; Atripla; Emtricitabine

登记号

• CAS号: 143491-57-0
• PubChem SID: 162037709
• PubChem CID: 12043008

理论计算性质

• Acid pKa: 14.294606
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8956647
• LogD (pH = 7.4): -0.89566475
• Log P: -0.8956647
• 摩尔折射率: 55.3674 cm^3
• 极化性: 21.200071 Å^3
• 极化表面积: 88.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: -20°C

药理学性质

• 作用靶点: NART

产品相关信息

• 成盐信息: Free Base

详细说明

Selleck Chemicals - S1704

Research Area: Infection
Biological Activity:
Emtricitabine (Emtriva) is a nucleoside reverse transcriptase inhibitor with an IC50 of 27.7 μM. [1] The drug works by inhibiting reverse transcriptase, the enzyme that copies HIV RNA into new viral DNA. By interfering with this process, which is central to the replication of HIV, emtricitabine can help to lower the amount of HIV, or "viral load", in a patient’s body and can indirectly increase the number of immune system cells (called T cells or CD4+ T-cells). Both of these changes are associated with healthier immune systems and decreased likelihood of serious illness. [2]

参考文献

• http://en.wikipedia.org/wiki/Emtricitabine.