1337482-15-1 (Sofosbuvir Impurity 48,Sofosbuvir impurity G)

CAS号:
1337482-15-1
中文名称:
Sofosbuvir Impurity 48
英文名称:
Sofosbuvir impurity G
分子式:
C22H29FN3O9P
分子量:
529.452530622482
简介:
Sofosbuvir impurity G 是 Sofosbuvir 的非对映异构体,是 Sofosbuvir 的杂质。Sofosbuvir (PSI-7977) 是 HCV RNA复制的抑制剂,表现出有效的抗丙型肝炎病毒活性。

Sofosbuvir Impurity 48(1337482-15-1)名称与标识符

名称

中文别名:
N-[[P(S),2'R]-2'-脱氧-2'-氟-2'-甲基-P-苯基-3'-尿苷酰基]-L-丙氨酸异丙酯;索氟布韦杂质;索非布韦杂质08;索伐布韦位置异构杂质;索非布韦杂质G;索非布韦杂质Y008005-G;索氟布韦杂质15;索菲布韦杂质G;索磷布韦杂质20;
英文别名:
Sofosbuvir impurity G;Sofosbuvir IMpurity C 1337482-15-1;Ofosbuvi rimpurity;isopropyl ((S)-(((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-2-(hydroxymethyl)-4-methyltetrahydrofuran-3-yl)oxy)(phenoxy)phosphoryl)-L-alaninate;(2S)-Isopropyl 2-(((((2R,3R,4R,5R)-5-(2,4-Dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-2-(hydroxymethyl)-4-methyltetrahydrofuran-3-yl)oxy)(phenoxy)phosphoryl)amino)propanoate;isopropyl ((S)-(((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-2-(hydroxymethyl)-4-methyltetrahydrofuran-3-yl)oxy)(phenoxy)phosphoryl)-L-alanite;Sofosbuvir 5'-Desphosphate 3’-O-[(S)-Phosphate];sofosbuvir impurity Y008005-G;SofosbuvirimpurityG;Sofosbuvir 5'-Desphosphate 3'-O-[(S)-Phosphate];SCHEMBL12214078;AKOS040738705;CS-0164658;(S)-isopropyl 2-(((S)-(((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-4-fluoro-2-(hydroxymethyl)-4-methyltetrahydrofuran-3-yl)oxy)(phenoxy)phosphoryl)amino)propanoate? (sofosbuvir Impurity pound(c);propan-2-yl (2S)-2-[[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-yl]oxy-phenoxyphosphoryl]amino]propanoate;1337482-15-1;

标识符

InChIKey:
IBMLPFZASPUMOW-YBSJRAAASA-N
Inchi:
1S/C22H29FN3O9P/c1-13(2)32-19(29)14(3)25-36(31,34-15-8-6-5-7-9-15)35-18-16(12-27)33-20(22(18,4)23)26-11-10-17(28)24-21(26)30/h5-11,13-14,16,18,20,27H,12H2,1-4H3,(H,25,31)(H,24,28,30)/t14-,16+,18+,20+,22+,36+/m0/s1
SMILES:
[P@@](N([H])[C@]([H])(C(=O)OC([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])(=O)(OC1C([H])=C([H])C([H])=C([H])C=1[H])O[C@]1([H])[C@@]([H])(C([H])([H])O[H])O[C@]([H])([C@]1(C([H])([H])[H])F)N1C([H])=C([H])C(N([H])C1=O)=O

Sofosbuvir Impurity 48(1337482-15-1)物化性质

实验特性

  • 溶解度 : 几乎不溶 (0.058 g/L) (25 ºC),
  • 密度 : 1.41±0.1 g/cm3 (20 ºC 760 Torr),

计算特性

  • 精确分子量 : 529.16254467g/mol
  • 氢键供体数量 : 3
  • 氢键受体数量 : 11
  • 可旋转化学键数量 : 11
  • 同位素质量 : 529.16254467g/mol
  • 重原子数量 : 36
  • 复杂度 : 913
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 5
  • 不确定原子立构中心数量 : 1
  • 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) : 1
  • 拓扑分子极性表面积 : 153Ų

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Sofosbuvir Impurity 48(1337482-15-1)参考资料

Reaxys RN:
PubChem CID: