475650-36-3 (Inarigivir,Inarigivir)

CAS号:
475650-36-3
中文名称:
Inarigivir
英文名称:
Inarigivir
分子式:
C20H26N7O10PS
分子量:
587.500103473663
简介:
Inarigivir (ORI-9020;SB-9000) 是一种二核苷酸抗病毒化合物,可显着减少表达乙型肝炎病毒转基因小鼠的 HBV DNA。Inarigivir (ORI-9020) 是 RIG-I 的激动剂,可激活细胞内的先天免疫。

Inarigivir(475650-36-3)名称与标识符

名称

英文别名:
1-[4-[[5-(6-Aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethy;ORI-9020;SB-9000;2’-O-Methyl-P-thiouridylyl-(3’→5’)-2’-deoxyadenosine;Inarigivir;D70024;Inarigivir(ORI-9020,SB-9000);1-[(2R,3R,4R,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-tetrahydrofuran-2-yl]methoxy-sulfanyl-phosphoryl]oxy-5-(hydroxymethyl)-3-methoxy-tetrahydrofuran-2-yl]pyrimidine-2,4-dione;2'-O-METHYL-P-THIOURIDYLYL-(3'?5')-2'-DEOXY-ADENOSINE;475650-36-3;AC-36511;UNII-TQ0A9FIV71;CHEMBL1084430;HY-101954;DA-64426;O-(((2R,3S,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxytetrahydrofuran-2-yl)methyl) O-((2R,3R,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-2-(hydroxymethyl)-4-methoxytetrahydrofuran-3-yl) S-hydrogen phosphorothioate;[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl (2R,3R,4R,5R)-5-(2,4-dioxo-3H-pyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl sulfanylphosphonate;AKOS040759116;Adenosine, 2'-O-methyl-p-thiouridylyl-(3'->5')-2'-deoxy-;CS-0022217;EX-A3427;1-[(2R,3R,4R,5R)-4-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]pyrimidine-2,4-dione;2'-O-Methyl-P-thiouridylyl-(3'-->5')-2'-deoxyadenosine;1-((2R,3R,4R,5R)-4-(((2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl)methoxy-hydroxyphosphinothioyl)oxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl)pyrimidine-2,4-dione;SB-40;2'-O-Methyl-P-thiouridylyl-(3'?5')-2'-deoxyadenosine;TQ0A9FIV71;DB15062;PD132575;2'-O-Methyl-p-thiouridylyl-(3'->5')-2'-deoxyadenosine;

标识符

InChIKey:
LYMICVBGNUEHGE-UHFFFAOYSA-N
Inchi:
1S/C20H26N7O10PS/c1-33-16-15(10(5-28)36-19(16)26-3-2-12(30)25-20(26)31)37-38(32,39)34-6-11-9(29)4-13(35-11)27-8-24-14-17(21)22-7-23-18(14)27/h2-3,7-11,13,15-16,19,28-29H,4-6H2,1H3,(H,32,39)(H2,21,22,23)(H,25,30,31)
SMILES:
S=P(O)(OCC1C(CC(N2C=NC3C(N)=NC=NC2=3)O1)O)OC1C(CO)OC(C1OC)N1C=CC(NC1=O)=O

Inarigivir(475650-36-3)物化性质

计算特性

  • 精确分子量 : 587.11994822g/mol
  • 氢键供体数量 : 5
  • 氢键受体数量 : 15
  • 可旋转化学键数量 : 9
  • 同位素质量 : 587.11994822g/mol
  • 重原子数量 : 39
  • 复杂度 : 1010
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 7
  • 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) : -1.8
  • 拓扑分子极性表面积 : 258