79250-89-8 ((Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), P'-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[(4-oxononadecyl)amino]propyl]amino]butyl] ester, trilithium salt (9CI))

CAS号:
79250-89-8
英文名称:
Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), P'-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[(4-oxononadecyl)amino]propyl]amino]butyl] ester, trilithium salt (9CI)
分子式:
C37H68Li3N7O17P3
分子量:
996.716813087463

Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), P'-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[(4-oxononadecyl)amino]propyl]amino]butyl] ester, trilithium salt (9CI)(79250-89-8)名称与标识符

名称

英文别名:
Adenosine5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate),P'-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[(4-oxononadecyl)amino]propyl]amino]butyl]ester, trilithium salt (9CI);Adenosine5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate),P'-[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[(4-oxononadecyl)amino]propyl]amino]butyl]ester, trilithium salt, (R)-;heptadecan-2-onyl-dethio-coenzyme A;Hdod-coa;Heptadecanonyldethio coa;Heptadecan-2-onyl-dethio-coa;Coenzyme A, heptadecan-2-onyl-dethio;Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), 5'-(3-hydroxy-2,2-dimethyl-4-oxo-4-((3-oxo-3-((4-oxononadecyl)amino)propyl)amino)butyl) ester, trilithium salt, (R)-;CID 129010936;79250-89-8;Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), P'-[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[(4-oxononadecyl)amino]propyl]amino]butyl] ester, trilithium salt, (R)-;

标识符

InChIKey:
BJLZRPSDTGRCMT-LTZQTJBYSA-N
Inchi:
1S/C37H68N7O17P3.3Li/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(2)56-25-43-28(45)19-20-39-35(48)32(47)37(3,4)22-58-64(54,55)61-63(52,53)57-21-27-31(60-62(49,50)51)30(46)36(59-27)44-24-42-29-33(38)40-23-41-34(29)44;;;/h23-24,26-27,30-32,36,46-47H,5-22,25H2,1-4H3,(H,39,48)(H,43,45)(H,52,53)(H,54,55)(H2,38,40,41)(H2,49,50,51);;;/q;3*+1/t26?,27-,30-,31-,32+,36-;;;/m1.../s1
SMILES:
P(=O)(O)(O)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OCC(C)(C)[C@H](C(NCCC(NCOC(C)CCCCCCCCCCCCCCC)=O)=O)O)O[C@H]([C@@H]1O)N1C=NC2C(N)=NC=NC1=2.[Li+].[Li+].[Li+]

Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), P'-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[(4-oxononadecyl)amino]propyl]amino]butyl] ester, trilithium salt (9CI)(79250-89-8)物化性质

计算特性

  • 精确分子量 : 996.4364650g/mol
  • 氢键供体数量 : 9
  • 氢键受体数量 : 21
  • 可旋转化学键数量 : 33
  • 同位素质量 : 996.4364650g/mol
  • 重原子数量 : 67
  • 复杂度 : 1550
  • 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 : 4
  • 拓扑分子极性表面积 : 356

Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), P'-[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[(4-oxononadecyl)amino]propyl]amino]butyl] ester, trilithium salt (9CI)(79250-89-8)推荐厂家 更多厂家(1)

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