149542-21-2 (2-Chlorooctanoyl-CoA,Coenzyme A, S-(2-chlorooctanoate) (9CI))

快速询单

结构式：

2-Chlorooctanoyl-CoAMOL文件

CAS号：

149542-21-2

中文名称：

2-Chlorooctanoyl-CoA

英文名称：

Coenzyme A, S-(2-chlorooctanoate) (9CI)

分子式：

C₂₉H₄₉ClN₇O₁₇P₃S

分子量：

928.175348043442

2-Chlorooctanoyl-CoA(149542-21-2)名称与标识符

名称

英文别名：

Coenzyme A,S-(2-chlorooctanoate) (9CI);2-Chlorooctanoyl-coa;2-Chlorooctanoyl-coenzyme A;S-{(9R)-1-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)tetrahydrofuran-2-yl]-3,5,9-trihydroxy-8,8-dimethyl-3,5-dioxido-10,14-dioxo-2,4,6-trioxa-11,15-diaza-3lambda~5~,5lambda~5~-diphosphaheptadecan-17-yl} 2-chlorooctanethioate (non-preferred name);149542-21-2;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-chlorooctanethioate;2-Chlorooctanoyl-CoA; (Acyl-CoA); [M+H]+;;DTXSID20933669;9-{5-O-[{[(4-{[3-({2-[(2-Chlorooctanoyl)sulfanyl]ethyl}imino)-3-hydroxypropyl]imino}-3,4-dihydroxy-2,2-dimethylbutoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amine;

标识符

InChIKey：

SNCMDUSFYNOAEN-PMDCUQHOSA-N

Inchi：

1S/C29H49ClN7O17P3S/c1-4-5-6-7-8-17(30)28(42)58-12-11-32-19(38)9-10-33-26(41)23(40)29(2,3)14-51-57(48,49)54-56(46,47)50-13-18-22(53-55(43,44)45)21(39)27(52-18)37-16-36-20-24(31)34-15-35-25(20)37/h15-18,21-23,27,39-40H,4-14H2,1-3H3,(H,32,38)(H,33,41)(H,46,47)(H,48,49)(H2,31,34,35)(H2,43,44,45)/t17?,18-,21-,22-,23+,27-/m1/s1

SMILES：

ClC(C(=O)SCCNC(CCNC([C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@H](N2C=NC3=C(N)N=CN=C23)O1)O)OP(=O)(O)O)O)=O)=O)CCCCCC