4500-99-6 (Adenine-pyridoxal dinucleotide,Adenosine 5'-(trihydrogen diphosphate), P'-[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl] ester)

CAS号:
4500-99-6
中文名称:
Adenine-pyridoxal dinucleotide
英文名称:
Adenosine 5'-(trihydrogen diphosphate), P'-[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl] ester
分子式:
C18H22N6O12P2
分子量:
576.347805500031

Adenine-pyridoxal dinucleotide(4500-99-6)名称与标识符

名称

英文别名:
Adenosine5'-(trihydrogen diphosphate),P'-[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl] ester;calcium,dipotassium,dicarbonate;pyridoxal 5'-diphospho-5'-adenosine; Pyridoxal- adenine dinucleotide; Pyridoxal 5'-diphospho-5'-adenosine; Adenine-pyridoxal dinucleotide; Pyridoxal, 5→5'-ester with adenosine pyrophosphate (7CI); Adenosine 5'-pyrophosphate, 5-ester with pyridoxal (7CI);Adenosine 5'-(trihydrogen pyrophosphate), 5'→5-ester with pyridoxal (8CI);Adenosine 5'-(trihydrogen diphosphate), P'-[(4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl] ester;[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (4-formyl-5-hydroxy-6-methylpyridin-3-yl)methyl hydrogen phosphate;Adenosine 5'-(trihydrogen diphosphate), P'-((4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl) ester;PYRIDOXAL-ADENINE DINUCLEOTIDE;AP2PL;ADP-Pyridoxal;9-{5-O-[({[(4-Formyl-5-hydroxy-6-methylpyridin-3-yl)methoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]pentofuranosyl}-9H-purin-6-amine;Q27280773;IL00V5Z57E;4500-99-6;DTXSID20963320;Adenosine 5'-pyrophosphate, 5-ester with pyridoxal (7CI);Pyridoxal, 5→5'-ester with adenosine pyrophosphate (7CI);Adenine-pyridoxal dinucleotide;5'-Adenosine-5'-diphosphopyridoxal;Adenosine diphosphopyridoxal;UNII-IL00V5Z57E;

标识符

InChIKey:
RUIFPEPERZGNCR-HETNKJQDSA-N
Inchi:
1S/C18H22N6O12P2/c1-8-13(26)10(3-25)9(2-20-8)4-33-37(29,30)36-38(31,32)34-5-11-14(27)15(28)18(35-11)24-7-23-12-16(19)21-6-22-17(12)24/h2-3,6-7,11,14-15,18,26-28H,4-5H2,1H3,(H,29,30)(H,31,32)(H2,19,21,22)/t11-,14-,15-,18?/m1/s1
SMILES:
P(=O)(O)(OP(=O)(O)OCC1C=NC(C)=C(C=1C=O)O)OC[C@@H]1[C@H]([C@H](C(N2C=NC3C(N)=NC=NC2=3)O1)O)O

Adenine-pyridoxal dinucleotide(4500-99-6)物化性质

实验特性

  • 折射率 : 1.802
  • 沸点 : 972.5°Cat760mmHg
  • 闪点 : 541.9°C
  • 密度 : 2.07

计算特性

  • 精确分子量 : 576.077
  • 氢键供体数量 : 6
  • 氢键受体数量 : 17
  • 可旋转化学键数量 : 10
  • 同位素质量 : 576.077
  • 重原子数量 : 38
  • 复杂度 : 938
  • 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) : _3.6
  • 拓扑分子极性表面积 : 272A^2

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