Acrylyl-CoA

S-[2-[3-[[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] prop-2-enethioate

Also Known As: Acrylyl-CoA|Acryloyl-coenzyme A|Coenzyme A,S-2-propenoate|Acryloyl-CoA; (Acyl-CoA); [M+H]+;|J1.210.753F|{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-({[hydroxy({[hydroxy({3-hydroxy-2,2-dimethyl-3-[(2-{[2-(prop-2-enoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]propoxy})phosphoryl]oxy})phosphoryl]oxy}methyl)oxolan-3-yl]oxy}phosphonic acid|5'-O-[{[(3,4-Dihydroxy-4-{[3-hydroxy-3-({2-[(prop-2-enoyl)sulfanyl]ethyl}imino)propyl]imino}-2,2-dimethylbutoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)|9-{5-O-[{[(3,4-Dihydroxy-4-{[3-hydroxy-3-({2-[(prop-2-enoyl)sulfanyl]ethyl}imino)propyl]imino}-2,2-dimethylbutoxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amine|Adenosine 3 -phosphoric acid 5 -[diphosphoric acid P2-[2,2-dimethyl-3-hydroxy-3-[[2-[[2-(acryloylthio)ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester|Adenosine 3 -phosphoric acid 5 -[diphosphoric acid P2-[2,2-dimethyl-3-hydroxy-3-[[2-[[2-(propenoylthio)ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester|S-[2-[3-[[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] prop-2-enethioate

Molecular Formula	C24H38N7O17P3S
Molecular Weight	821.1258 g/mol
LogP	-5.0
Topological Polar Surface Area	389.0 Ų
Hydrogen Bond Donors	9
Hydrogen Bond Acceptors	22
Rotatable Bonds	21
Exact Mass	821.1258
Monoisotopic Mass	821.1258
Heavy Atoms	52
Complexity	1430.0

Chemical Identifiers

CAS Number	5776-58-9
SMILES	CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)C=C)O
InChIKey	POODSGUMUCVRTR-UXYNFSPESA-N