1809249-37-3 (瑞德西韦,Remdesivir)

CAS号:
1809249-37-3
中文名称:
瑞德西韦
英文名称:
Remdesivir
分子式:
C27H35N6O8P
分子量:
602.5760
简介:
Remdesivir(瑞德西韦)是吉利德科学公司在研药品。
Remdesivir 是一种核苷类似物,具有抗病毒活性,在 HAE 细胞中,对 SARS-CoV 和 MERS-CoV 的 EC50 值为 74 nM,在延迟脑肿瘤细胞中,对鼠肝炎病毒的 EC50 值为 30 nM。

瑞德西韦(1809249-37-3)名称与标识符

名称

中文别名:
Cathepsin B活性检测试剂盒,简单快捷;瑞德西韦;
英文别名:
Cathepsin B Activity Assay Kit;Remdesivir;2-Ethylbutyl 2-[[[(5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl;GS 5734 [WHO-DD];remdesivirum;Remdesivir [USAN];REMDESIVIR [WHO-DD];GS 5734;3QKI37EEHE;REMDESIVIR [INN];GS5734;2-ethylbutyl (2S)-2-[[[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;2-Ethylbutyl (2S)-2-(((S)-(((2R,3S,4R,5R)-5-(4-aminopyrrolo(2,1-f)(1,2,4)triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)amino)propanoate;2-ethylbu;Veklury;2;CHEBI:145994;1809249-37-3;2-ethylbutyl (2S)-2-(((2R, 3S, 4R, 5R)-5-(4-aminopyrrolo(2,1-f) (1,2,4)triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl) methoxy)(phenoxy) phosphoryl) amino) propanoate;2-ETHYLBUTYL N-((S)-(2-C-(4-AMINOPYRROLO(2,1-F)(1,2,4)TRIAZIN-7-YL)-2,5-ANHYDRO-D-ALTRONONITRIL-6-O-YL)PHENOXYPHOSPHORYL)-L-ALANINATE;L-Alanine, N-[(S)-hydroxyphenoxyphosphinyl]-, 2-ethylbutyl ester, 6-ester with 2-C-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,5-anhydro-D-altrononitrile; 2-ethylbutyl ((S)-(((2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)-L-alaninate;UNII-3QKI37EEHE;(2S)-2-((2R,3S,4R,5R)-(5-(4-Aminopyrrolo(2,1-f)(1,2,4)triazin-7-yl)-5-cyano-3,4-dihydroxy-tetrahydro-furan-2-ylmethoxy)phenoxy-(S)-phosphorylamino)propionic acid 2-ethyl-butyl ester;NCGC00686694-01;EN300-22849306;CHEMBL4065616;SARS-CoV-2 antiviral agents: remdesivir;BCP24975-1;compound 4b [PMID: 28124907];AKOS032946252;med.21724, Compound 178;RWWYLEGWBNMMLJ-YSOARWBDSA-N;(2S)-2-{(2R,3S,4R,5R)-[5-(4-Aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxy-tetrahydro-furan-2-ylmethoxy]phenoxy-(S)-phosphorylamino}propionic acid 2-ethyl-butyl ester;BDBM429505;AT11308;(S)-2-Ethylbutyl 2-((S)-(((2R,3S,4R,5R)-5-(4-aminopyrrolo[1,2-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(phenoxy)phosphorylamino)propanoate;EX-A3265;(S)-2-ethylbutyl 2-(((S)-(((2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl)methoxy)(phenoxy)phosphoryl)amino)propanoate;2-Ethylbutyl (2S)-2-[[(S)-[[(2R,3S,4R,5R)-5-(4-aminopyrrolo(2,1-f)(1,2,4)triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl]methoxy]phenoxyphosphoryl]amino]propanoate;NSC-825151;MFCD31657351;L-Alanine, N-((S)-hydroxyphenoxyphosphinyl)-, 2-ethylbutyl ester, 6-ester with 2-C-(4-aminopyrrolo(2,1-f)(1,2,4)triazin-7-yl)-2,5-anhydro-D-altrononitrile;REMDESIVIR [ORANGE BOOK];DB14761;NSC825151;DT-0049;2-ethylbutyl (2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate;Remdesivir(GS-5734)?;SCHEMBL17712225;2-ethylbutyl N-[(S)-{[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(phenoxy)phosphoryl]-L-alaninate;Remdesivir (JAN/USAN);GTPL10715;s8932;REMDESIVIR [JAN];AC-31297;Remdesivir (GS-5734);HB9521;HY-104077;1ST1935;Veklury (TN);CS-0028115;compound 4b (PMID: 28124907);D11472;GS-5734;C27H35N6O8P;2-ethylbutyl (2S)-2-{[(S)-{[(2R,3S,4R,5R)-5-{4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl}-5-cyano-3,4-dihydroxyoxolan-2-yl]methoxy}(phenoxy)phosphoryl]amino}propanoate;

标识符

MDL:
MFCD31657351
InChIKey:
RWWYLEGWBNMMLJ-YSOARWBDSA-N
Inchi:
1S/C27H35N6O8P/c1-4-18(5-2)13-38-26(36)17(3)32-42(37,41-19-9-7-6-8-10-19)39-14-21-23(34)24(35)27(15-28,40-21)22-12-11-20-25(29)30-16-31-33(20)22/h6-12,16-18,21,23-24,34-35H,4-5,13-14H2,1-3H3,(H,32,37)(H2,29,30,31)/t17-,21+,23+,24+,27-,42-/m0/s1
SMILES:
[P@@](N([H])[C@@]([H])(C([H])([H])[H])C(=O)OC([H])([H])C([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])(=O)(OC1C([H])=C([H])C([H])=C([H])C=1[H])OC([H])([H])[C@]1([H])[C@]([H])([C@]([H])([C@](C#N)(C2=C([H])C([H])=C3C(N([H])[H])=NC([H])=NN23)O1)O[H])O[H]

瑞德西韦(1809249-37-3)物化性质

计算特性

  • 精确分子量 : 602.22539909 g/mol
  • 氢键供体数量 : 4
  • 氢键受体数量 : 13
  • 可旋转化学键数量 : 14
  • 同位素质量 : 602.22539909 g/mol
  • 重原子数量 : 42
  • 复杂度 : 1010
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 6
  • 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) : 1.9
  • 拓扑分子极性表面积 : 204
  • 分子量 : 602.6

瑞德西韦(1809249-37-3)安全信息

瑞德西韦(1809249-37-3)合成路线

合成路线:1 步
反应条件:
参考文献:
A potential practical process for remdesivir
Chen, Liujuan; Zhang, Guowei; Liu, Jinguang; Jiao, Jianye; Lin, Han; et al, ChemRxiv, 2021, 1, 1-7