145986-26-1 ((5-epi Emtricitabine)

CAS号:
145986-26-1
英文名称:
5-epi Emtricitabine
分子式:
C8H10FN3O3S
分子量:
247.246703624725

5-epi Emtricitabine(145986-26-1)名称与标识符

名称

中文别名:
5-表恩曲他滨;恩曲他滨5差向异构体;
英文别名:
2(1H)-Pyrimidinone,4-amino-5-fluoro-1-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-;5-epi Emtricitabine;4-amino-5-fluoro-1-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one;Α-L-(+)-(25R)-5-FLUORO-1-(2-(HYDROXYMETHYL)-1,3-OXATHIOLAN-5-YL)CYTOSINE;DTXSID30163233;4-Amino-5-fluoro-1-[(2RS,5RS)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2(1H)-pyrimidinone;Oxathiolan 5FC-alpha;J-008178;3F3F7L71JJ;9NWD5Z8Q3A;alpha-L-(+)-(2R,5R)-5-Fluoro-1-(2-(hydroxymethyl)-1,3-oxathiolan-5-yl)cytosine;CHEMBL292175;4-Amino-5-fluoro-1-((2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl)pyrimidin-2(1H)-one;NCGC00346561-01;SCHEMBL6362885;.alpha.-L-Oxathiolanyl-5-fluorocytidine;146726-77-4;2(1H)-Pyrimidinone, 4-amino-5-fluoro-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-, trans-(+/-)-;2(1H)-Pyrimidinone, 4-amino-5-fluoro-1-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-, rel-;rel-4-Amino-5-fluoro-1-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2(1H)-pyrimidinone;Oxathiolan 5FC-.a.;2(1H)-Pyrimidinone, 4-amino-5-fluoro-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-, (2R-trans)-;2(1H)-Pyrimidinone, 4-amino-5-fluoro-1-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-;alpha-L-FTC;4-Amino-5-fluoro-1-[(2R,5R)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]-2(1H)-pyrimidinone;alpha-L-Oxathiolanyl-5-fluorocytidine;RACEMIC TRANS-EMTRICITABINE [WHO-IP];145986-26-1;.alpha.-L-(+)-(2R,5R)-5-Fluoro-1-[2-(hydroxymethyl)-1,3-oxathiolan-5-yl]cytosine;

标识符

InChIKey:
XQSPYNMVSIKCOC-PHDIDXHHSA-N
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
SMILES:
S1[C@H](CO)O[C@H](C1)N1C(N=C(C(=C1)F)N)=O

5-epi Emtricitabine(145986-26-1)物化性质

实验特性

  • PSA : 88.15
  • 折射率 : 1.731
  • 沸点 : 443.3°Cat760mmHg
  • 闪点 : 221.9°C
  • 密度 : 1.82

计算特性

  • 精确分子量 : 247.0428
  • 氢键供体数量 : 2
  • 氢键受体数量 : 5
  • 可旋转化学键数量 : 2
  • 同位素质量 : 247.04269
  • 重原子数量 : 16
  • 复杂度 : 374
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 2
  • 不确定原子立构中心数量 : 0
  • 确定化学键立构中心数量 : 0
  • 不确定化学键立构中心数量 : 0
  • 共价键单元数量 : 1
  • 疏水参数计算参考值(XlogP) : _0.6
  • 拓扑分子极性表面积 : 113