113947-51-6 (Acetyldithio-CoA,Coenzyme A, S-ethane(dithioate) (9CI))

快速询单

结构式：

Acetyldithio-CoAMOL文件

CAS号：

113947-51-6

中文名称：

Acetyldithio-CoA

英文名称：

Coenzyme A, S-ethane(dithioate) (9CI)

分子式：

C₂₃H₃₈N₇O₁₆P₃S₂

分子量：

825.636405467987

Acetyldithio-CoA(113947-51-6)名称与标识符

名称

英文别名：

Coenzyme A,S-ethane(dithioate) (9CI);acetyldithio-coenzyme A;(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 ethane(dithioate) (non-preferred name);Ac(S)Coa;Acetyldithio-coa;Coenzyme A, acetyldithio-;Coenzyme A, S-ethanedithioate;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 ethanedithioate;9-{5-O-[{[{4-[(3-{[2-(Ethanethioylsulfanyl)ethyl]imino}-3-hydroxypropyl)imino]-3,4-dihydroxy-2,2-dimethylbutoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amine;Acetyldithio-CoA; (Acyl-CoA); [M+H]+;;113947-51-6;DTXSID40921245;

标识符

InChIKey：

ILDXFYGFXOQPHK-ZSJPKINUSA-N

Inchi：

1S/C23H38N7O16P3S2/c1-12(50)51-7-6-25-14(31)4-5-26-21(34)18(33)23(2,3)9-43-49(40,41)46-48(38,39)42-8-13-17(45-47(35,36)37)16(32)22(44-13)30-11-29-15-19(24)27-10-28-20(15)30/h10-11,13,16-18,22,32-33H,4-9H2,1-3H3,(H,25,31)(H,26,34)(H,38,39)(H,40,41)(H2,24,27,28)(H2,35,36,37)/t13-,16-,17-,18+,22-/m1/s1

SMILES：

S(C(C)=S)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