119439-06-4 ((Benzothiazolium, 3-methyl-, chloride)

CAS号:
119439-06-4
英文名称:
Benzothiazolium, 3-methyl-, chloride
分子式:
C10H16N5O13P3
分子量:
507.181024551392

Benzothiazolium, 3-methyl-, chloride(119439-06-4)名称与标识符

名称

英文别名:
Benzothiazolium, 3-methyl-, chloride;3-Methylbenzo[d]thiazol-3-iuM chloride;1m83;A831137;Ara-ATP;56-65-5;EN300-1073142;1kxp;CHEMBL14249;ADENOSINE TRIPHOSPHATE [MI];2fgh;L-Carnitine-d9; Adenosine triphosphate; Adenosine 5'-triphosphate; ATP; Triphosphaden;Atriphos;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate;D08646;BDBM50366480;DB00171;adenosine-triphosphate;8L70Q75FXE;1xsc;Adenosine 5'-(tetrahydrogen triphosphate);adenosine-5'-triphosphate;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;bmse000854;ADENOSINE TRIPHOSPHATE [WHO-DD];DB-022415;BRD-A31990649-304-02-3;Adenosine, 5'-(tetrahydrogen triphosphate);bmse000006;1b39;1b38;Adynol;adenosine 5' triphosphate;Triphosphaden;MFCD00065467;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate;Atipi , ATP disodium salt hydrate , Triphosphoric acid adenosine ester , Ara-ATP , Triphosphaden , Adenosine triphosphate;Ara-ATP , Adenosine triphosphate;W-105506;adenosine-5'-triphosphoric acid;BDBM2;Adenosine 5'-triphosphate;1maw;Adenylpyrophosphoric acid;9H-purin-6-amine, 9-[5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl];DTXCID302559;3h-adenosine triphosphate;Adenosine 5'-triphosphoric acid;EINECS 200-283-2;Bio1_000895;Adephos;[[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid;A9788C43-4BC5-46E2-8560-41C5FA7D3AA3;AKOS022179934;CS-7674;ADENOSINE TRIPHOSPHATE [MART.];Triphosphoric acid adenosine ester;Ado-5'-P-P-P;Glucobasin;1t44;CAS-56-65-5;((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl tetrahydrogen triphosphate;Triadenyl;Adetol;GTPL1713;Bio1_001384;UNII-8L70Q75FXE;1vjd;1mau;Tox21_112044;ATP;D70159;119439-06-4;Adenosine 5'-triphosphorate;9-beta-D-Arabinofuranosyladenine 5'-triphosphate;NS00074063;Adenosine 5'-triphosphate; Triphosphaden;2cbz;SCHEMBL8979;({[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid;BRD-A31990649-304-03-1;DTXSID6022559;Atipi;Epitope ID:135612;Adenosine triphosphate/ATP;126339-06-8;Myotriphos;C00002;AC-32151;AMY22292;Bio1_000406;Fosfobion;Striadyne;C10H16N5O13P3;Adenosintriphosphorsaeure;1gz3;1gz4;1r10;HY-B2176;Adenosine triphosphate;CHEBI:15422;1r0x;9H-Purin-6-amine, 9-[5-O-[hydroxy[[hydroxy(phosphonooxy)phosphinyl]oxy]phosphinyl]-.beta.-D-ribofuranosyl]-;Triphosaden;Adenylpyrophosphorate;H4atp;Cardenosine;51963-61-2;1vjc;Q80863;[(2R,3S,4R,5R)-5-(6-Aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate;((2R,3S,4R,5R)-5-(6-Amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl)methyl tetrahydrogen triphosphate;AS-19204;ATP (nucleotide);Adenosine-5'-(tetrahydrogen triphosphate);Triphosadenine (DCF);ADENOSINE TRIPHOSPHATE [VANDF];SBI-0635025.0002;adenylpyrophosphate;s5260;NCGC00163309-01;5'-Atp;1yid;5'-(tetrahydrogen triphosphate) Adenosine;bmse000993;1ST1534D9;1y8p;-beta-D-ribofuranosyl]-;Phosphobion;

标识符

InChIKey:
ZKHQWZAMYRWXGA-KQYNXXCUSA-N
Inchi:
1S/C10H16N5O13P3/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(26-10)1-25-30(21,22)28-31(23,24)27-29(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/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)O

Benzothiazolium, 3-methyl-, chloride(119439-06-4)物化性质

计算特性

  • 精确分子量 : 506.99574658g/mol
  • 氢键供体数量 : 7
  • 氢键受体数量 : 17
  • 可旋转化学键数量 : 8
  • 同位素质量 : 506.99574658g/mol
  • 重原子数量 : 31
  • 复杂度 : 800
  • 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) : -5.7
  • 拓扑分子极性表面积 : 279Ų

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