21106-96-7 (3-Aminopyridine adenine dinucleotide,Adenosine 5'-(trihydrogen diphosphate), P'→5'-ester with 3-amino-1-β-D-ribofuranosylpyridinium, inner salt)

CAS号:
21106-96-7
中文名称:
3-Aminopyridine adenine dinucleotide
英文名称:
Adenosine 5'-(trihydrogen diphosphate), P'→5'-ester with 3-amino-1-β-D-ribofuranosylpyridinium, inner salt
分子式:
C20H27N7O13P2
分子量:
635.4150

3-Aminopyridine adenine dinucleotide(21106-96-7)名称与标识符

名称

英文别名:
3-aminopyridine adenine dinucleotide;LogP; 3-Aminopyridine adenine dinucleotide ; Adenosine 5'-(trihydrogen pyrophosphate), 5'→5'-ester with 3-amino-1-β-D-ribofuranosylpyridinium hydroxide, inner salt (8CI); Pyridinium, 3-amino-1-β- D-ribofuranosyl-, hydroxide, 5'→5'-ester with adenosine 5'-(trihydrogen pyrophosphate), inner salt (8CI);3-Amino-1-β-D-ribofuranosylpyridinium hydroxide, inner salt, 5'-ester with adenosine 5-diphosphate (6CI);Adenosine 5'-(trihydrogen diphosphate), P'→5'-ester with 3-amino-1-β-D-ribofuranosylpyridinium, inner salt;3-Apadn;Adenosine 5'-(trihydrogen diphosphate), P'-5'-ester with 3-amino-1-beta-D-ribofuranosylpyridinium inner salt;21106-96-7;(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-aminopyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate;Pyridinium, 3-amino-1-β-D-ribofuranosyl-, hydroxide, 5'→5'-ester with adenosine 5'-(trihydrogen pyrophosphate), inner salt (8CI);Adenosine 5'-(trihydrogen pyrophosphate), 5'→5'-ester with 3-amino-1-β-D-ribofuranosylpyridinium hydroxide, inner salt (8CI);

标识符

InChIKey:
NKCBLVMXMCSJQL-HISDBWNOSA-N
Inchi:
1S/C20H27N7O13P2/c21-9-2-1-3-26(4-9)19-15(30)13(28)10(38-19)5-36-41(32,33)40-42(34,35)37-6-11-14(29)16(31)20(39-11)27-8-25-12-17(22)23-7-24-18(12)27/h1-4,7-8,10-11,13-16,19-20,28-29,31H,5-6,21H2,(H,32,33)(H,34,35)(H2,22,23,24)/t10-,11-,13-,14-,15-,16-,19-,20-/m1/s1
SMILES:
P(=O)(O[H])(OP(=O)(O[H])OC([H])([H])[C@]1([H])[C@]([H])([C@]([H])([C@]([H])([N+]2=C([H])C([H])=C([H])C(=C2[H])N([H])[H])O1)[O-])O[H])OC([H])([H])[C@]1([H])[C@]([H])([C@]([H])([C@]([H])(N2C([H])=NC3=C(N([H])[H])N=C([H])N=C23)O1)O[H])O[H]

3-Aminopyridine adenine dinucleotide(21106-96-7)物化性质

计算特性

  • 精确分子量 : g/mol
  • 氢键供体数量 : 7
  • 氢键受体数量 : 18
  • 可旋转化学键数量 : 10
  • 同位素质量 : g/mol
  • 重原子数量 : 42
  • 复杂度 : 1040
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 8
  • 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) : -4.4
  • 拓扑分子极性表面积 : 304
  • 分子量 : g/mol

3-Aminopyridine adenine dinucleotide(21106-96-7)安全信息

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