1065-52-7 (Adenosine 5'-(trihydrogen diphosphate), P'→5'-ester with 1,6-dihydro-6-imino-1-β-D-ribofuranosyl-3-pyridinecarboxamide (9CI),Adenosine 5'-(trihydrogen diphosphate), P'→5'-ester with 1,6-dihydro-6-imino-1-β-D-ribofuranosyl-3-pyridinecarboxamide (9CI))

CAS号:
1065-52-7
中文名称:
Adenosine 5'-(trihydrogen diphosphate), P'→5'-ester with 1,6-dihydro-6-imino-1-β-D-ribofuranosyl-3-pyridinecarboxamide (9CI)
英文名称:
Adenosine 5'-(trihydrogen diphosphate), P'→5'-ester with 1,6-dihydro-6-imino-1-β-D-ribofuranosyl-3-pyridinecarboxamide (9CI)
分子式:
C21H28N8O14P2
分子量:
678.439745903015

Adenosine 5'-(trihydrogen diphosphate), P'→5'-ester with 1,6-dihydro-6-imino-1-β-D-ribofuranosyl-3-pyridinecarboxamide (9CI)(1065-52-7)名称与标识符

名称

英文别名:
6-Amino-NAD; Pyridinium, 2-amino-5-carbamoyl-1-β-D- ribofuranosyl-, hydroxide, 5'→5'-ester with adenosine 5'-(trihydrogen pyrophosphate), inner salt (8CI); 2-Amino-5- carbamoyl-1-β-D-ribofuranosylpyridinium hydroxide, 5'-ester with adenosine 5'-pyrophosphate, inner salt (7CI);2-Amino-5-carbamoyl-1-β-D-ribofuranosylpyridinium hydroxide, 5'-ester with adenosine 5'-diphosphate, inner salt (6CI);Adenosine 5'-(trihydrogen diphosphate), P'→5'-ester with 1,6-dihydro-6-imino-1-β-D-ribofuranosyl-3-pyridinecarboxamide (9CI);1065-52-7;DTXSID801105805;Adenosine 5'-(trihydrogen diphosphate), P'-->5'-ester with 1,6-dihydro-6-imino-1-beta-D-ribofuranosyl-3-pyridinecarboxamide;1-[5-O-[(5'-Adenylyloxy)oxylatophosphinyl]-beta-D-ribofuranosyl]-3-(aminocarbonyl)-6-aminopyridinium;2-Amino-5-carbamoyl-1-β-D-ribofuranosylpyridinium hydroxide, 5'-ester with adenosine 5'-pyrophosphate, inner salt (7CI);Pyridinium, 2-amino-5-carbamoyl-1-β-D-ribofuranosyl-, hydroxide, 5'→5'-ester with adenosine 5'-(trihydrogen pyrophosphate), inner salt (8CI);6-Amino-NAD;

标识符

InChIKey:
PJQNRWUILAQHFC-OZMHHCNCSA-N
Inchi:
1S/C21H28N8O14P2/c22-11-2-1-8(18(24)34)3-28(11)20-15(32)13(30)9(41-20)4-39-44(35,36)43-45(37,38)40-5-10-14(31)16(33)21(42-10)29-7-27-12-17(23)25-6-26-19(12)29/h1-3,6-7,9-10,13-16,20-22,30-33H,4-5H2,(H2,24,34)(H,35,36)(H,37,38)(H2,23,25,26)/t9-,10-,13-,14-,15-,16-,20-,21-/m1/s1
SMILES:
P(=O)(O)(OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](N2C=C(C(N)=O)C=CC2=N)O1)O)O)OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3C(N)=NC=NC2=3)O1)O)O

Adenosine 5'-(trihydrogen diphosphate), P'→5'-ester with 1,6-dihydro-6-imino-1-β-D-ribofuranosyl-3-pyridinecarboxamide (9CI)(1065-52-7)物化性质

计算特性

  • 精确分子量 : 678.12002159g/mol
  • 氢键供体数量 : 9
  • 氢键受体数量 : 19
  • 可旋转化学键数量 : 11
  • 同位素质量 : 678.12002159g/mol
  • 重原子数量 : 45
  • 复杂度 : 1310
  • 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) : -6.6
  • 拓扑分子极性表面积 : 342Ų

Adenosine 5'-(trihydrogen diphosphate), P'→5'-ester with 1,6-dihydro-6-imino-1-β-D-ribofuranosyl-3-pyridinecarboxamide (9CI)(1065-52-7)推荐厂家 更多厂家(1)

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