124900-43-2 (3-Tolylacetyl-CoA,3-Tolylacetyl-CoA)

CAS号:
124900-43-2
中文名称:
3-Tolylacetyl-CoA
英文名称:
3-Tolylacetyl-CoA
分子式:
C30H44N7O17P3S
分子量:
899.69

3-Tolylacetyl-CoA(124900-43-2)名称与标识符

名称

英文别名:
Coenzyme A,S-(3-methylbenzeneacetate) (9CI);3-tolylacetyl-coenzyme A;S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethy;3-Tolylacetyl-coa;Coenzyme A, 3-tolylacetyl-;Coenzyme A, S-(3-methylbenzeneacetate);m-Tolylacetyl-coenzyme A;S-{(9R)-17-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-9,13,15-trihydroxy-10,10-dimethyl-13,15-dioxido-4,8-dioxo-12,14,16-trioxa-3,7-diaza-13,15-diphosphaheptadec-1-yl} (3-methylphenyl)ethanethioate (non-preferred name);3-Tolylacetyl-CoA; (Acyl-CoA); [M+H]+;;DTXSID80924957;124900-43-2;S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-(3-methylphenyl)ethanethioate;9-{5-O-[({[3,4-Dihydroxy-4-({3-hydroxy-3-[(2-{[(3-methylphenyl)acetyl]sulfanyl}ethyl)imino]propyl}imino)-2,2-dimethylbutoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amine;

标识符

InChIKey:
NKSKBWZEZMJLSI-FUEUKBNZSA-N
Inchi:
1S/C30H44N7O17P3S/c1-17-5-4-6-18(11-17)12-21(39)58-10-9-32-20(38)7-8-33-28(42)25(41)30(2,3)14-51-57(48,49)54-56(46,47)50-13-19-24(53-55(43,44)45)23(40)29(52-19)37-16-36-22-26(31)34-15-35-27(22)37/h4-6,11,15-16,19,23-25,29,40-41H,7-10,12-14H2,1-3H3,(H,32,38)(H,33,42)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t19-,23-,24-,25+,29-/m1/s1
SMILES:
S(C(CC1C=CC=C(C)C=1)=O)CCNC(CCNC([C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3C(N)=NC=NC2=3)O1)O)OP(=O)(O)O)O)=O)=O

3-Tolylacetyl-CoA(124900-43-2)物化性质

计算特性

  • 精确分子量 : 899.17272513g/mol
  • 氢键供体数量 : 9
  • 氢键受体数量 : 22
  • 可旋转化学键数量 : 22
  • 同位素质量 : 899.17272513g/mol
  • 重原子数量 : 58
  • 复杂度 : 1570
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 5
  • 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) : -3.7
  • 拓扑分子极性表面积 : 389Ų

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