2492423-29-5 (莫努皮拉韦,Molnupiravir)

CAS号:
2492423-29-5
中文名称:
莫努皮拉韦
英文名称:
Molnupiravir
分子式:
C13H19N3O7
分子量:
329.3059
简介:
Molnupiravir (EIDD-2801) 是核糖核苷类似物 EIDD-1931 的口服生物可利用的异丙酯前体。Molnupiravir 显示出广泛的抗流感病毒 (influenza virus) 和coronaviruses的活性,如 SARS-CoV-2,MERS-CoV,SARS-CoV。Molnupiravir 有用于 COVID-19 和季节性,流行性流感的潜力。

莫努皮拉韦(2492423-29-5)名称与标识符

名称

英文别名:
Molnupiravir;EIDD 2801;EIDD2801;YA84KI1VEW;Eidd 1931-isopropyl ester;Molnupiravir [USAN];((2R,3S,4R,5R)-3,4-Dihydroxy-5-(4-(hydroxyimino)-2-oxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl)methyl isobutyrate;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate;WHO 11853;((2R,3S,4R,5R)-3,4-Dihydroxy-5-(4-(hydroxyamino)-2-oxopyrimidin-1(2H)-yl)tetrahydrofuran-2-yl)methyl isobutyr;EIDD-2801;MFCD32663515;EIDD-1931 ISOPROPYL ESTER;Molnupiravir (JAN/USAN);AKOS040758956;N-hydroxy-5'-O-(2-methylpropanoyl)-3,4-dihydrocytidine;med.21724, Compound 182;Lagevrio (TN);MOLNUPIRAVIR [JAN];Uridine, 4-oxime, 5'-(2-methylpropanoate), (4Z)-;2349386-89-4;CHEMBL4650320;AS-84465;MK-4482;((2R,3S,4R,5R)-3,4-dihydroxy-5-((E)-4-(hydroxyimino)-2-oxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl)methyl isobutyrate;EIDD 1931 5'-isopropylester;N-hydroxy-5'-O-(2-methylpropanoyl)cytidine;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyimino)-2-oxo-3H-pyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate;2635324-86-4;G70664;s8969;2492423-29-5;BCP32744;((2r,3s,4r,5r)-3,4-dihydroxy-5-(4-(hydroxyimino)-2-oxo-3,4-dihydropyrimidine-1(2h)-yl)tetrahydrofuran-2-yl)methyl isobutyrate;UNII-YA84KI1VEW;N(4)-hydroxycytidine 5'-isopropylester;((2R,3S,4R,5R)-3,4-Dihydroxy-5-((Z)-4-(hydroxyimino)-2-oxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl)methyl isobutyrate;pro-EIDD-1931;Molnupiravir [USAN:INN:WHO-DD];TS-09789;Lagevrio;SCHEMBL23762545;EIDD 2801; EIDD2801; Uridine, 4-oxime, 5'-(2-methylpropanoate;EIDD-2801(Molnupiravir)?;Molnupiravir [WHO-DD];CHEBI:180653;((2R,3S,4R,5R)-3,4-Dihydroxy-5-((4Z)-4-(hydroxyimino)-2-oxo-3,4- dihydropyrimidin-1(2H)-yl)oxolan-2-yl)methyl 2-methylpropanoate;C13H19N3O7;SARS-CoV-2 antiviral agents: molnupiravir;[(2R,3S,4R,5R)-3,4-dihydroxy-5-[(4E)-4-(hydroxyimino)-2-oxo-1,2,3,4-tetrahydropyrimidin-1-yl]oxolan-2-yl]methyl 2-methylpropanoate;((2R,3S,4R,5R)-3,4-dihydroxy-5-(4-(hydroxyimino)-2-oxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl)methyl 2-methylpropanoate;beta-D-N4 Hydroxycytidine-5'-isopropyl ester;DTXSID501028058;((2R,3S,4R,5R)-3,4-Dihydroxy-5-(4-(hydroxyamino)-2-oxopyrimidin-1(2H)-yl)tetrahydrofuran-2-yl)methyl isobutyrate;((2R,3S,4R,5R)-3,4-dihydroxy-5-((4Z)-4-(hydroxyimino)-2-oxo-3,4-dihydropyrimidin-1(2H)-yl)oxolan-2-yl)methyl 2-methylpropanoate;Molnupiravir [INN];.BETA.-D-N4 HYDROXYCYTIDINE-5'-ISOPROPYL ESTER;EX-A3432;SCHEMBL26089644;BDBM429508;MK4482;{(2R,3S,4R,5R)-3,4-dihydroxy-5-[4-(hydroxyimino)-2-oxo-3,4-dihydropyrimidin-1(2H)-yl]tetrahydrofuran-2-yl}methyl 2-methylpropanoate;MK 4482;D11943;XMO;GTPL10737;1ST178990;EIDD-2801(Molnupiravir);N4-Hydroxycytidine, 5'-isopropyl ester;molnupiravirum;Uridine, 4-oxime, 5'-(2-methylpropanoate);AT13078;AC-35171;beta-D-N(4)-hydroxycytidine-5'-isopropyl ester;

标识符

MDL:
MFCD32663515
InChIKey:
HTNPEHXGEKVIHG-QCNRFFRDSA-N
Inchi:
1S/C13H19N3O7/c1-6(2)12(19)22-5-7-9(17)10(18)11(23-7)16-4-3-8(15-21)14-13(16)20/h3-4,6-7,9-11,17-18,21H,5H2,1-2H3,(H,14,15,20)/t7-,9-,10-,11-/m1/s1
SMILES:
O1[C@]([H])([C@@]([H])([C@@]([H])([C@@]1([H])C([H])([H])OC(C([H])(C([H])([H])[H])C([H])([H])[H])=O)O[H])O[H])N1C(N=C(C([H])=C1[H])N([H])O[H])=O

莫努皮拉韦(2492423-29-5)物化性质

计算特性

  • 精确分子量 : 329.12229995g/mol
  • 氢键供体数量 : 4
  • 氢键受体数量 : 7
  • 可旋转化学键数量 : 6
  • 同位素质量 : 329.12229995g/mol
  • 重原子数量 : 23
  • 复杂度 : 534
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 4
  • 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) : -0.8
  • 拓扑分子极性表面积 : 141

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莫努皮拉韦(2492423-29-5)合成路线

合成路线:1 步
反应条件:
参考文献:
A High-Yielding Synthesis of EIDD-2801 from Uridine
Steiner, Alexander; Znidar, Desiree; Oetvoes, Sandor B.; Snead, David R.; Dallinger, Doris ; et al, European Journal of Organic Chemistry, 2020, 2020(43), 6736-6739
合成路线:1 步
反应条件:
参考文献:
A high-yielding synthesis of EIDD-2801 from uridine
Steiner, Alexander; Znidar, Desiree; Oetvoes, Sandor B.; Snead, David R.; Dallinger, Doris; et al, ChemRxiv, 2020, 1, 1-3