HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
{[(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
Acrylyl-CoA · acryloyl-CoA · Acrylyl-Coenzyme A · acryloyl-coenzyme A · Coenzyme A, S-2-propenoate · 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
![Molekülstruktur von {[(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](/img/chemical/439340.png)
Identifikatoren & physikalische Daten
| CAS No. | 5776-58-9 |
|---|---|
| Summenformel | C24H38N7O17P3S |
| Durchschnittliche Molmasse | 821,6 g/mol |
| Monoisotopische Masse | 821,12577494 g/mol |
| SMILES | C=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O |
| InChIKey | POODSGUMUCVRTR-UXYNFSPESA-N |
| PubChem CID | 439340 |
| DTXSID | DTXSID60973347 |
Chemische & physikalische Eigenschaften
| XLogP | -5 |
|---|---|
| Polarare Oberfläche (TPSA) | 389 |
| H-Brücken-Donoren | 9 |
| H-Brücken-Akzeptoren | 22 |
| Frei drehbare Bindungen | 21 |
| Schwere Atome | 52 |
| Formalladung | 0 |
| Komplexität | 1.430 |
| Dichte | 1.86±0.1 g/cm3(Predicted) |
| pKa (Säurekonstante) | 1.16±0.50(Predicted) |
| InChIKey | BXZZJHDELFYRBE-IEXPHMLFSA-N |
| SMILES | SCCNC(=O)CCNC(=O)[C@H](OC(=O)C=C)C(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](N2C3N=CN=C(N)C=3N=C2)[C@H](O)[C@@H]1OP(=O)(O)O)(C)C |