87075-47-6 (2',3'-Dialdehyde TPN,Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'-[(2R)-2-[(1R)-1-[3-(aminocarbonyl)pyridinio]-2-oxoethoxy]-3-oxopropyl] ester, inner salt (9CI))

CAS号:
87075-47-6
中文名称:
2',3'-Dialdehyde TPN
英文名称:
Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'-[(2R)-2-[(1R)-1-[3-(aminocarbonyl)pyridinio]-2-oxoethoxy]-3-oxopropyl] ester, inner salt (9CI)
分子式:
C21H26N7O17P3
分子量:
741.389127254486

2',3'-Dialdehyde TPN(87075-47-6)名称与标识符

名称

英文别名:
Adenosine5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate),P'-[(2R)-2-[(1R)-1-[3-(aminocarbonyl)pyridinio]-2-oxoethoxy]-3-oxopropyl]ester, inner salt (9CI);[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R)-2-[(1R)-1-(3-carbamoylpyridin-1-ium-1-yl)-2-oxoethoxy]-3-oxopropyl] phosphate;2',3'-dialdehyde NADP;Adenosine5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate),P'-[(2R)-2-[(1R)-1-[3-(aminocarbonyl)pyridinio]-2-oxoethoxy];Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'-[(2R)-2-[(1R)-1-[3-(aminocarbonyl)pyridinio]-2-oxoethoxy]-3-oxopropyl] ester,;Dial-nadp;NADPH Dialdehyde;oTPN;oTPNH;2',3'-Dialdehyde TPN;2',3'-Dialdehyde NADPH;NADPH-2',3'-Dialdehyde;2',3'-Dialdehyde nicotinamide-adenine dinucleotide phosphate;Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), 5'-mono(2-(1-(3-(aminocarbonyl)pyridinio)-2-oxoet;Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), 5'-mono(2-(1-(3-(aminocarbonyl)pyridinio)-2-oxoethoxy)-3-oxopropyl) ester, hydroxide, inner salt, (R-(R*,R*))-;C21-H26-N7-O17-P3;C21H26N7O17P3;87075-47-6;Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'-[2-[1-[3-(aminocarbonyl)pyridinio]-2-oxoethoxy]-3-oxopropyl] ester, inner salt, [R-(R*,R*)]-;

标识符

InChIKey:
VPYLECDBJZNETQ-HLGREYGBSA-N
Inchi:
1S/C21H26N7O17P3/c22-18-15-20(25-9-24-18)28(10-26-15)21-17(44-46(33,34)35)16(31)13(43-21)8-41-48(38,39)45-47(36,37)40-7-12(5-29)42-14(6-30)27-3-1-2-11(4-27)19(23)32/h1-6,9-10,12-14,16-17,21,31H,7-8H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/t12-,13+,14+,16+,17+,21+/m0/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](C=O)O[C@H](C=O)[N+]2C=CC=C(C(N)=O)C=2)[C@H]1O

2',3'-Dialdehyde TPN(87075-47-6)物化性质

计算特性

  • 精确分子量 : 741.05980338 g/mol
  • 氢键供体数量 : 6
  • 氢键受体数量 : 21
  • 可旋转化学键数量 : 17
  • 同位素质量 : 741.05980338 g/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 : 6
  • 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) : -6.5
  • 拓扑分子极性表面积 : 361
  • 分子量 : 741.4

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