5863-40-1 (Dethia-CoA,Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), P'-[(3R)-4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] ester)

CAS号:
5863-40-1
中文名称:
Dethia-CoA
英文名称:
Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), P'-[(3R)-4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] ester
分子式:
C21H36N7O16P3
分子量:
735.469127655029

Dethia-CoA(5863-40-1)名称与标识符

名称

英文别名:
Adenosine5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate),P'-[(3R)-4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl]ester;Adenosine5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate),P'-[(3R)-4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2;DESULFO COENZYME A;O5'-{2-[3-(2-ethylcarbamoyl-ethylcarbamoyl)-3-hydroxy-2,2-dimethyl-propoxy]-1,2-dihydroxy-diphosphoryl}-O3'-phosphono-adenosine;[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]methyl (3R)-4-{[3-(ethylamino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name);Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), 5'-mono(4-((3-(ethylamino)-3-oxopropyl)amino)-3-hydroxy-2,2-dimethyl-3-oxobutyl) ester, (R)-;Coenzyme A, desulfo;Desulfo-coa;Desulfo-coenzyme A; Dethia-CoA; Desulfocoenzyme A; Desulfo-CoA; Coenzyme A, desulfo-; Adenosine, 3'-phosphate 5'-pyrophosphate, 5'→4-ester with N-[2-(ethylcarbamoyl)ethyl]-2,4-dihydroxy-3,3- dimethylbutyramide (7CI); Adenosine, 3'-(dihydrogen phosphate) 5'-(trihydrogen pyrophosphate), 5'→4-ester with N-[2-(ethylcarbamoyl)ethyl]-2,4- dihydroxy-3,3-dimethylbutyramide (8CI);Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), P'-[4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2- dimethyl-4-oxobutyl] ester, (R)-;Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), P'-[(3R)-4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl];DB01829;Desulfo-coenzymA;5863-40-1;9-{5-O-[{[(4-{[3-(Ethylimino)-3-hydroxypropyl]imino}-3,4-dihydroxy-2,2-dimethylbutoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amine;AT38363;ILWZMFJBPIYQKW-IBOSZNHHSA-N;DTXSID00974171;Desulfo-coenzym A;Adenosine 5'-(trihydrogen diphosphate), 3'-(dihydrogen phosphate), P'-[4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] ester, (R)-;Adenosine, 3'-(dihydrogen phosphate) 5'-(trihydrogen pyrophosphate), 5'→4-ester with N-[2-(ethylcarbamoyl)ethyl]-2,4-dihydroxy-3,3-dimethylbutyramide (8CI);Adenosine, 3'-phosphate 5'-pyrophosphate, 5'→4-ester with N-[2-(ethylcarbamoyl)ethyl]-2,4-dihydroxy-3,3-dimethylbutyramide (7CI);Coenzyme A, desulfo-;Desulfocoenzyme A;Dethia-CoA;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-4-[[3-(ethylamino)-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] hydrogen phosphate;NS00073010;

标识符

InChIKey:
ILWZMFJBPIYQKW-IBOSZNHHSA-N
Inchi:
1S/C21H36N7O16P3/c1-4-23-12(29)5-6-24-19(32)16(31)21(2,3)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-31H,4-8H2,1-3H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35)/t11-,14-,15-,16+,20-/m1/s1
SMILES:
P(=O)(O)(O)O[C@@H]1[C@@H](COP(=O)(O)OP(=O)(O)OCC(C)(C)[C@H](C(NCCC(NCC)=O)=O)O)O[C@H]([C@@H]1O)N1C=NC2C(N)=NC=NC1=2

Dethia-CoA(5863-40-1)物化性质

实验特性

  • LogP : -0.21220
  • PSA : 375.99000
  • 折射率 : 1.713
  • 沸点 : °Cat760mmHg
  • 闪点 : °C
  • 密度 : 1.92

计算特性

  • 精确分子量 : 735.143
  • 氢键供体数量 : 9
  • 氢键受体数量 : 20
  • 可旋转化学键数量 : 17
  • 同位素质量 : 735.143
  • 重原子数量 : 47
  • 复杂度 : 1240
  • 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) : _5.7
  • 拓扑分子极性表面积 : 347Ų

Dethia-CoA(5863-40-1)安全信息

Dethia-CoA(5863-40-1)推荐厂家 更多厂家(1)

公司名称手机号/电话联系人QQ微信询单
上海楷森生物科技有限公司 17558870519
175-58870519
赵经理 3003926540
询单

Dethia-CoA(5863-40-1)合成路线

合成路线:1 步
反应条件:
参考文献:
One-Step Transformation of Coenzyme A into Analogues by Transamidation
By Sanichar, Randy and Vederas, John C., Organic Letters, 2017, 19(8), 1950-1953