85287-56-5 (3'-O-N-Methylanthraniloyl-ATP,Adenosine 5'-(tetrahydrogen triphosphate), 3'-[2-(methylamino)benzoate])

CAS号:
85287-56-5
中文名称:
3'-O-N-Methylanthraniloyl-ATP
英文名称:
Adenosine 5'-(tetrahydrogen triphosphate), 3'-[2-(methylamino)benzoate]
分子式:
C18H23N6O14P3
分子量:
640.328306436539

3'-O-N-Methylanthraniloyl-ATP(85287-56-5)名称与标识符

名称

英文别名:
Adenosine5'-(tetrahydrogen triphosphate), 3'-[2-(methylamino)benzoate];[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2-(methylamino)benzoate;3'-O-(N-methylanthraniloyl) ATP;Adenosine 5'-(tetrahydrogen triphosphate), 3'-[2-(methylamino)benzoate];2'(3')-O-(N-METHYLANTHRANILOYL)-ADENOSINE 5'-TRIPHOSPHATE;3''-O-[2-(METHYLAMINO)BENZOYL]ADENOSINE 5''-(TETRAHYDROGEN TRIPHOSPHATE);3'-O-[2-(METHYLAMINO)BENZOYL]ADENOSINE 5'-(TETRAHYDROGEN TRIPHOSPHATE);CHEMBL254869;3'-O-N-Methylanthraniloyl-ATP;Adenosine 5'-(tetrahydrogen triphosphate), 3'-[2-(methylamino)benzoate] (9CI);CHEMID085287565;3'-O-(N'-methyl-anthraniloyl)-adenosine-5'-O-triphosphate;MantATP;SCHEMBL15772869;DTXSID70234491;85287-56-5;Adenosine 5'-(tetrahydrogen triphosphate), 3'-(2-(methylamino)benzoate);Q27464150;BDBM50206817;adenosine, 3'-[2-(methylamino)benzoate] 5'-(tetrahydrogen triphosphate);21H,23H-Porphine-2,18-dipropanoic acid, 3,7,13,17-tetramethyl-;(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-((hydroxy(hydroxy(phosphonooxy)phosphoryloxy)phosphoryloxy)methyl)tetrahydrofuran-3-yl 2-(methylamino)benzoate;Mant-ATP;

标识符

InChIKey:
YAPJXKKTHXODSV-LSCFUAHRSA-N
Inchi:
1S/C18H23N6O14P3/c1-20-10-5-3-2-4-9(10)18(26)36-14-11(6-34-40(30,31)38-41(32,33)37-39(27,28)29)35-17(13(14)25)24-8-23-12-15(19)21-7-22-16(12)24/h2-5,7-8,11,13-14,17,20,25H,6H2,1H3,(H,30,31)(H,32,33)(H2,19,21,22)(H2,27,28,29)/t11-,13-,14-,17-/m1/s1
SMILES:
P(=O)(O)(OP(=O)(O)OP(=O)(O)O)OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3C(N)=NC=NC2=3)O1)O)OC(C1C=CC=CC=1NC)=O

3'-O-N-Methylanthraniloyl-ATP(85287-56-5)物化性质

计算特性

  • 精确分子量 : 640.04851042g/mol
  • 氢键供体数量 : 7
  • 氢键受体数量 : 19
  • 可旋转化学键数量 : 12
  • 同位素质量 : 640.04851042g/mol
  • 重原子数量 : 41
  • 复杂度 : 1090
  • 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) : -2.9
  • 拓扑分子极性表面积 : 297Ų

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