S-[2-[3-[[5-(6-aminopurin-7-yl)-4-hydroxy-3-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxypropanoylamino]ethyl] but-2-enethioate（CAS号：992-67-6）

巴豆酰辅酶A

基本信息

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CAS号

992-67-6

分子式

C19H28N6O12P2S

分子量

835.6 g/mol

化学分类

基础化工原料有机化学品羧酸类

基础化工原料有机化学品醚类

基础化工原料有机化学品胺类

基础化工原料有机化学品杂环化合物

医药化工医药中间体杂环中间体

精细化工产品染料和颜料有机染料

精细化工产品表面活性剂阴离子表面活性剂

农用化学品农药杀虫剂

实验室化学品科研化学品生化试剂

基本物理性质

SMILES

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CC=CC(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O

InChI

InChI=1S/C19H28N6O12P2S/c1-2-3-13(27)40-7-5-21-12(26)4-6-34-39(32,33)35-8-11-16(37-38(29,30)31)15(28)19(36-11)25-10-24-18-14(25)17(20)22-9-23-18/h2-3,9-11,15-16,19,28H,4-8H2,1H3,(H,21,26)(H,32,33)(H2,20,22,23)(H2,29,30,31)

InChIKey

GJFKBKCMJOXEKZ-UHFFFAOYSA-N

LogP

-0.7591999999999973

拓扑极性表面积

363.63000000000005 Å²

氢键供体/受体

10 / 24

复杂度

1460

同义词与引用数据

英文

(E)-but-2-enoyl-CoA
3'-phosphoadenosine 5'-{3-[(3R)-4-({3-[(2-{[(2E)-but-2-enoyl]sulfanyl}ethyl)amino]-3-oxopropyl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
C00877
3'-phosphoadenosine 5'-{3-[(3R)-4-{[3-({2-[(but-2-enoyl)sulfanyl]ethyl}amino)-3-oxopropyl]amino}-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen diphosphate}
LMFA07050307
MCC7979
992-67-6
But-2-enoyl-Coenzyme A
9H-purin-6-amine,9-[5-O-[hydroxy[[hydroxy[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[[(2E)-1-oxo-2-butenyl]thio]ethyl]amino]propyl]amino]butyl]oxy]phosphinyl]oxy]phosphinyl]-3-O-phosphono-bet
C25H40N7O17P3S
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] (E)-but-2-enethioate
SCHEMBL187862
HY-141466
CROTONYL COENZYME A
but-2-enoyl-CoA
Crotonyl CoA
S-Crotonylcoenzyme A
trans-but-2-enoyl-CoA
CHEBI:36926
SCHEMBL21408790
CHEBI:15473
COENZYME A, S-2-BUTENOATE
trans-But-2-enoyl-Coenzyme A
crotonyl-CoA
Q303169
S-(2-(3-(((2S)-4-((((2R,3S,4S,5R)-5-(6-AMINOPURIN-9-YL)-4-OXIDANYL-3-PHOSPHONOOXY-OXOLAN-2-YL)METHOXY-OXIDANYL-PHOSPHORYL)OXY-OXIDANYL-PHOSPHORYL)OXY-3,3-DIMETHYL-2-OXIDANYL-BUTANOYL)AMINO)PROPANOYLAMINO)ETHYL) BUT-2-ENETHIOATE
S-But-2-enoylcoenzyme A
CS-0169638
2-butenoyl-CoA
trans-butyr-2-enoyl-CoA
crotonyl-coenzyme A