2346620-55-9 (2',3'-O-(1-甲基亚乙基)-尿苷-4-肟-5'-(2-甲基丙酸酯),2',3'-O-(1-Methylethylidene)uridine 4-Oxime 5'-(2-Methylpropanoate))

CAS号:
2346620-55-9
中文名称:
2',3'-O-(1-甲基亚乙基)-尿苷-4-肟-5'-(2-甲基丙酸酯)
英文名称:
2',3'-O-(1-Methylethylidene)uridine 4-Oxime 5'-(2-Methylpropanoate)
分子式:
C16H23N3O7
分子量:
369.37

2',3'-O-(1-甲基亚乙基)-尿苷-4-肟-5'-(2-甲基丙酸酯)(2346620-55-9)名称与标识符

名称

中文别名:
((3AR,4R,6R,6AR)-6-(4-(羟氨)-2-恶嘧啶-1(2H)-甲基)-2,2-二甲基四氢呋喃[3,4-D][1,3]二氧醇-4-基)异丁酸甲酯;URIDINE, 2',3'-O-(1-METHYLETHYLIDENE)-, 4-OXIME, 5'-(2-METHYLPROPANOATE);((3AR,4R,6R,6AR)-6-((E)-4-(HYDROXYIMINO)-2-OXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)-2,2-DIMETHYLTETRAHYDRO;2',3'-O-(1-甲基亚乙基)-尿苷-4-肟-5'-(2-甲基丙酸酯);((3AR,4R,6R,6AR)-6-(4-(羟胺基)-2-氧嘧啶-1(2H)-基)-2,2-二甲基四氢呋喃[3,4-D][1,3]二氧醇-4-基)异丁酸甲酯;莫那比拉韦 N-1;((3AR,4R,6R,6AR)-6-((E)-4-(羟基亚氨基)-2-氧代-3,4-二氢嘧啶-1(2H)-基)-2,2-二甲基四氢呋喃[3,4-D][1,3]二噁酚-4-基)异丁酸甲酯;莫那比拉韦N-1中间体;
英文别名:
((3aR,4R,6R,6aR)-6-((E)-4-(hydroxyimino)-2-oxo-3,4-dihydropyrimidin-1(2H)-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methyl isobutyrate;((3aR,4R,6R,6aR)-6-(4-(hydroxyamino)-2-oxopyrimidin-1(2H)-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methyl isobutyrate;URIDINE,2',3'-O-(1-METHYLETHYLIDENE)-,4-OXIMEChemicalbook,5'-(2-METHYLPROPANOATE);Molnupiravir n-1;((3aR,4R,6R,6aR)-6-(4-(hydroxyamino)-2-oxopyrimidin-1(2H)-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3;((3aR,4R,6R,6aR)-6-(4-(hydroxyamino)-2-oxopyrimidin-1(2H)-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methyl;Molnupiravir Impurity 11;[(3aR,4R,6R,6aR)-6-[(Z)-4-(Hydroxyimino)-2-oxo-3,4-dihydropyrimidin-1(2H)-yl]-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl Isobutyrate;2',3'-O-(1-Methylethylidene)uridine 4-Oxime 5'-(2-Methylpropanoate);AS-84913;CS-0143221;SCHEMBL26422882;2',?3'-?O-?(1-?Methylethylidene)?uridine 4-?Oxime 5'-?(2-?Methylpropanoate);((3AR,4R,6R,6aR)-6-(4-(hydroxyimino)-2-oxo-3,4-dihydropyrimidin-1(2H)-yl)-2,2-dimethyltetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methyl isobutyrate;[(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate;[(3aR,4R,6R,6aR)-6-[(4E)-4-(hydroxyimino)-2-oxo-1,2,3,4-tetrahydropyrimidin-1-yl]-2,2-dimethyl-tetrahydro-2H-furo[3,4-d][1,3]dioxol-4-yl]methyl 2-methylpropanoate;2346620-55-9;

标识符

MDL:
MFCD33023618
InChIKey:
MNKXNZQOZRWRKB-OJAKKHQRSA-N
Inchi:
InChI=1S/C16H23N3O7/c1-8(2)14(20)23-7-9-11-12(26-16(3,4)25-11)13(24-9)19-6-5-10(18-22)17-15(19)21/h5-6,8-9,11-13,22H,7H2,1-4H3,(H,17,18,21)/t9-,11-,12-,13-/m1/s1
SMILES:
CC(C)C(=O)OCC1C2C(C(O1)N3C=CC(=NC3=O)NO)OC(O2)(C)C

2',3'-O-(1-甲基亚乙基)-尿苷-4-肟-5'-(2-甲基丙酸酯)(2346620-55-9)物化性质

实验特性

  • 酸度系数(pKa) : 8.16±0.20(Predicted)
  • 密度 : 1.51±0.1 g/cm3(Predicted)

计算特性

  • 精确分子量 : 369.15360008g/mol
  • 氢键供体数量 : 2
  • 氢键受体数量 : 7
  • 可旋转化学键数量 : 6
  • 同位素质量 : 369.15360008g/mol
  • 重原子数量 : 26
  • 复杂度 : 646
  • 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) : -0.1
  • 拓扑分子极性表面积 : 119Ų

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