2-Pentynoyl-coenzyme A
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]ethylsulfanyl pent-2-ynoate
Also Known As: 2-Pentynoyl coa|2-Pentynoyl-coenzyme A|S-2-Pentynoate-CoA|Coenzyme A, 2-pentynoyl|2-Pentynoyl CoA; (Acyl-CoA); [M+H]+;|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]ethylsulfanyl pent-2-ynoate|5'-O-{Hydroxy[(hydroxy{[(3R)-3,4,8-trihydroxy-2,2-dimethyl-14-oxo-13-oxa-12-thia-5,9-diazaoctadeca-4,8-dien-15-yn-1-yl]oxy}phosphoryl)oxy]phosphoryl}adenosine 3'-(dihydrogen phosphate)|9-{5-O-[Hydroxy({hydroxy[(3,4,8-trihydroxy-2,2-dimethyl-14-oxo-13-oxa-12-thia-5,9-diazaoctadeca-4,8-dien-15-yn-1-yl)oxy]phosphoryl}oxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amine
| Molecular Formula | C26H40N7O18P3S |
|---|---|
| Molecular Weight | 863.13635 g/mol |
| LogP | -4.3 |
| Topological Polar Surface Area | 398.0 Ų |
| Hydrogen Bond Donors | 9 |
| Hydrogen Bond Acceptors | 23 |
| Rotatable Bonds | 21 |
| Exact Mass | 863.13635 |
| Monoisotopic Mass | 863.13635 |
| Heavy Atoms | 55 |
| Complexity | 1560.0 |
Chemical Identifiers
| CAS Number | 98482-18-9 |
|---|---|
| SMILES | CCC#CC(=O)OSCCNC(=O)CCNC(=O)[C@@H](C(C)(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)O |
| InChIKey | HTMHFORBLFDTTA-ZMHDXICWSA-N |
Product Overview
2-Pentynoyl-coenzyme A (CAS 98482-18-9), with molecular formula C26H40N7O18P3S and molecular weight 863.13635 g/mol. IUPAC: 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]ethylsulfanyl pent-2-ynoate.