341-67-3 (Acetylpyridine-NADP,Acetylpyridine-NADP)

CAS号:
341-67-3
中文名称:
Acetylpyridine-NADP
英文名称:
Acetylpyridine-NADP
分子式:
C22H29N6O17P3
分子量:
742.416948080063

Acetylpyridine-NADP(341-67-3)名称与标识符

名称

英文别名:
[(2R,3S,4R,5R)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate;5'-ester with 3-acetyl-1-b-D-ribofuranosylpyridinium;5'-ester with 3-acetyl-1-b-D-ribofuranosylpyridinium, innersalt (9CI);Adenosine5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'® β-3-Acetylpyridine adenine dinucleotide 2'-phosphate ; Acetylpyridine-NADP; Acetylpyridine adenine dinucleotide phosphate; 3-Acetylpyridine adenine dinucleotide phosphate; 3-Acetyl pyridine NADP; Pyridinium, 3-acetyl-1-β-D- ribofuranosyl-, hydroxide, 5'→5'-ester with adenosine 2'-(dihydrogen phosphate) 5'-(trihydrogen pyrophosphate), inner salt (8CI); 3-Acetyl- 1-β-D-ribofuranosylpyridinium hydroxide, 5'→5'-ester with adenosine 5'-diphosphate, 2'-phosphate, inner salt (6CI);3-Acetyl-1-β-D-ribofuranosylpyridinium hydroxide, 5'-ester with adenosine 2'-phosphate, 5'-pyrophosphate, inner salt (7CI);Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'→5'-ester with 3-acetyl-1-β-D-ribofuranosylpyridinium, inner salt;3-Acetylpyridine-adenine dinucleotide phosphate;341-67-3;C22-H29-N6-O17-P3;Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'-5'-ester with 3-acetyl-1-beta-D-ribofuranosylpyridinium inner salt;C22H29N6O17P3;DTXSID50187693;3-Acetylpyridine-nadp;

标识符

InChIKey:
CWZSJEPJRFQEBR-RBEMOOQDSA-N
Inchi:
1S/C22H29N6O17P3/c1-10(29)11-3-2-4-27(5-11)21-17(32)15(30)12(42-21)6-40-47(36,37)45-48(38,39)41-7-13-16(31)18(44-46(33,34)35)22(43-13)28-9-26-14-19(23)24-8-25-20(14)28/h2-5,8-9,12-13,15-18,21-22,30-32H,6-7H2,1H3,(H5-,23,24,25,33,34,35,36,37,38,39)/t12-,13-,15-,16-,17-,18-,21-,22-/m1/s1
SMILES:
P(=O)(O)(O)O[C@H]1[C@H](N2C=NC3C(N)=NC=NC2=3)O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@H]([N+]3C=CC=C(C(C)=O)C=3)O2)O)O)[C@H]1O

Acetylpyridine-NADP(341-67-3)物化性质

实验特性

  • PSA : 341.6

计算特性

  • 精确分子量 : 742.08037
  • 氢键供体数量 : 7
  • 氢键受体数量 : 21
  • 可旋转化学键数量 : 13
  • 同位素质量 : 742.08020447g/mol
  • 重原子数量 : 48
  • 复杂度 : 1290
  • 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) : -6.3
  • 拓扑分子极性表面积 : 342Ų

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