Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
5'-O-[{[{3,4-Dihydroxy-4-[(3-hydroxy-3-{[2-(octanoylsulfanyl)ethyl]imino}propyl)imino]-2,2-dimethylbutoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)
Octanoyl-CoA · CAPRYLYL COENZYME A · OCTANOYL COENZYME A · N-octanoyl coenzyme A · Coenzyme A, S-octanoate · N-OCTANOYL COENZYME A (C8 · Octanoyl Coenzyme A K salt · N-OCTANOYL COENZYME A (C8:0)
![5'-O-[{[{3,4-Dihydroxy-4-[(3-hydroxy-3-{[2-(octanoylsulfanyl)ethyl]imino}propyl)imino]-2,2-dimethylbutoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate) 분자 구조식](/img/chemical/439608.png)
식별자 및 물리적 특성
| CAS No. | 1264-52-4 |
|---|---|
| 분자식 | C29H50N7O17P3S |
| 평균 분자량 | 893.7 g/mol |
| 단동위원소 질량 | 893.21967532 g/mol |
| SMILES | CCCCCCCC(=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 | KQMZYOXOBSXMII-FFJUWABQSA-N |
| PubChem CID | 439608 |
| ChEMBL | CHEMBL1949896 |
| DTXSID | DTXSID90925531 |
화학 및 물리적 성질
| XLogP | -2.6 |
|---|---|
| 극성 표면적 | 389 |
| 수소 결합 공여자 수 | 9 |
| 수소 결합 수용자 수 | 22 |
| 회전 가능 결합 수 | 26 |
| 무거운 원자 수 | 57 |
| 형식 전하 | 0 |
| 복잡도 | 1,480 |
| 밀도 | 1.71±0.1 g/cm3(Predicted) |
| 저장 조건 | −20°C |
| pKa(산도 계수) | 1.16±0.50(Predicted) |
안전 및 규제
| 수질 위해 등급(WGK) | 3 |
|---|---|
| F 고인화성물질 | 10-21 |
용도
용도
A potassium salt form of Octanoyl Coenzyme A (CAS# 1264-52-4) is an enzyme and an AMACR inhibitor, which is a promising novel drug target for prostate and other cancers.