68684-55-9 (四水合辅羧酶,Cocarboxylase tetrahydrate)

CAS号:
68684-55-9
中文名称:
四水合辅羧酶
英文名称:
Cocarboxylase tetrahydrate
分子式:
C12H26N4O11P2S
分子量:
496.367563724518

四水合辅羧酶(68684-55-9)名称与标识符

名称

中文别名:
四水合辅羧酶;辅羧酶四水合物;四水合硫胺焦磷酸酯;羧化辅酶四水合物;
英文别名:
Cocarboxylase tetrahydrate;3-((4-Amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(4,6,6-trihydroxy-3,5-dioxa-4,6-diphosphahex-1-yl)thiazolium P,P'-dioxide tetrahydrate;COCABOXYLASETETRAHYDRATE;Cocarboxylasetetrahydrate(thiaminediphosphoricacidestertetrahydrate);Thiamine diphosphoric acid ester;[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl] hydrogen phosphate;tetrahydrate;68684-55-9;Thiamine diphosphate free ester tetrahydrate [MI];749XRF8JS6;3-((4-amino-2-methylpyrimidin-5-yl)methyl)-5-(2-((hydrogen phosphonatooxy)(hydroxy)phosphoryloxy)ethyl)-4-methylthiazol-3-ium tetrahydrate;Thiamine diphosphate free ester tetrahydrate;Cocarboxylase- Tetrahydrat;Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(4,6,6-trihydroxy-4,6-dioxido-3,5-dioxa-4,6-diphosphahex-1-yl)-, inner salt, tetrahydrate;Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(4,6,6-trihydroxy-4,6-dioxido-3,5-dioxa-4,6-diphosphahex-1-yl)-, inner salt, hydrate (1:4);MFCD00150680;TRIMETHYLAMMONIUMFORMIATE;BCP14856;AKOS015896586;UNII-749XRF8JS6;Cocarboxylase tetrahydrate [WHO-DD];Thiazolium, 3-((4-amino-2-methyl-5-pyrimidinyl)methyl)-4-methyl-5-(4,6,6-trihydroxy-3,5-dioxa-4,6-diphosphahex-1-yl)-, inner salt, P,P'-dioxide, tetrahydrate;G82938;

标识符

InChIKey:
KLOLNRGPRQYTIW-UHFFFAOYSA-N
Inchi:
1S/C12H18N4O7P2S.4H2O/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13;;;;/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21);4*1H2
SMILES:
S1C=[N+](CC2=CN=C(C)N=C2N)C(C)=C1CCOP(=O)(O)OP(=O)([O-])O.O.O.O.O

四水合辅羧酶(68684-55-9)物化性质

实验特性

  • LogP : 1.60390
  • PSA : 256.58000
  • 熔点 : >170°C (dec.)
  • 溶解度 : Water (Slightly)

计算特性

  • 精确分子量 : 496.07900
  • 氢键供体数量 : 7
  • 氢键受体数量 : 15
  • 可旋转化学键数量 : 8
  • 同位素质量 : 496.079
  • 重原子数量 : 30
  • 复杂度 : 565
  • 同位素原子数量 : 0
  • 确定原子立构中心数量 : 0
  • 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 : 5
  • 拓扑分子极性表面积 : 204A^2

四水合辅羧酶(68684-55-9)参考资料

Reaxys RN:
PubChem CID: