31664-34-3 (3'-Dephosphoacetyl-CoA,Coenzyme A, 3'-O-dephosphono-, S-acetate)

CAS号:
31664-34-3
中文名称:
3'-Dephosphoacetyl-CoA
英文名称:
Coenzyme A, 3'-O-dephosphono-, S-acetate
分子式:
C23H37N7O14P2S
分子量:
729.59090590477

3'-Dephosphoacetyl-CoA(31664-34-3)名称与标识符

名称

英文别名:
Coenzyme A,3'-O-dephosphono-, S-acetate (9CI);Acetyl-dephospho-coenzyme A;Acetyl-dephospho-coa;Coenzyme A, 3'-O-dephosphono-, S-acetate;9-{5-O-[{[{4-[(3-{[2-(Acetylsulfanyl)ethyl]imino}-3-hydroxypropyl)imino]-3,4-dihydroxy-2,2-dimethylbutoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]pentofuranosyl}-9H-purin-6-amine; Acetyldephospho-CoA ; 3'-Dephosphoacetyl-CoA; Adenosine pyrophosphate, 5'→4-ester with 2,4-dihydroxy-N-[2-[(2-mercaptoethyl)carbamoyl]ethyl]-3,3- dimethylbutyramide, S-acetate (7CI);Adenosine 5'-(trihydrogen pyrophosphate), 5'→4'-ester with 2,4-dihydroxy-N-[2-[(2-mercaptoethyl)carbamoyl]ethyl]-3,3- dimethylbutyramide S-acetate (8CI);31664-34-3;S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate;DTXSID40953627;Adenosine 5'-(trihydrogen pyrophosphate), 5'→4'-ester with 2,4-dihydroxy-N-[2-[(2-mercaptoethyl)carbamoyl]ethyl]-3,3-dimethylbutyramide S-acetate (8CI);Adenosine pyrophosphate, 5'→4-ester with 2,4-dihydroxy-N-[2-[(2-mercaptoethyl)carbamoyl]ethyl]-3,3-dimethylbutyramide, S-acetate (7CI);3'-Dephosphoacetyl-CoA;Acetyldephospho-CoA;

标识符

InChIKey:
XEFUABMMGJVHSD-ZSJPKINUSA-N
Inchi:
1S/C23H37N7O14P2S/c1-12(31)47-7-6-25-14(32)4-5-26-21(36)18(35)23(2,3)9-42-46(39,40)44-45(37,38)41-8-13-16(33)17(34)22(43-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,33-35H,4-9H2,1-3H3,(H,25,32)(H,26,36)(H,37,38)(H,39,40)(H2,24,27,28)/t13-,16-,17-,18+,22-/m1/s1
SMILES:
S(C(C)=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)O)O)=O)=O

3'-Dephosphoacetyl-CoA(31664-34-3)物化性质

实验特性

  • 折射率 : 1.708
  • 沸点 : °Cat760mmHg
  • 闪点 : °C
  • 密度 : 1.8

计算特性

  • 精确分子量 : 729.159
  • 氢键供体数量 : 8
  • 氢键受体数量 : 19
  • 可旋转化学键数量 : 18
  • 同位素质量 : 729.159
  • 重原子数量 : 47
  • 复杂度 : 1210
  • 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) : -4.5
  • 拓扑分子极性表面积 : 342

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