Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
S-(1-(5-(6-Amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl)-3,5,9-trihydroxy-8,8-dimethyl-3,5,10,14-tetraoxo-2,4,6-trioxa-11,15-diaza-3lambda5,5lambda5-diphosphaheptadecan-17-yl) butanethioate
Butyryl-CoA · butanoyl Coenzyme A · Butyryl-CoA-sodium-salt · Coenzyme A, S-butanoate · Butyryl-CoA / Butanoyl-CoA · Butyryl-Coenzyme A Na-Salt · Adenosine 3'-phosphoric acid 5'-[diphosphoric acid P2-[2,2-dimethyl-3-hydroxy-3-[[2-[[2-(butyrylthio)ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester · [5-(6-aminopurin-9-yl)-2-[[[[3-[2-(2-butanoylsulfanylethylcarbamoyl)ethylcarbamoyl]-3-hydroxy-2,2-dimethyl-propoxy]-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-3-yl]oxyphosphonic acid
식별자 및 물리적 특성
| CAS No. | 2140-48-9 |
|---|---|
| 분자식 | C25H42N7O17P3S |
| 평균 분자량 | 837.6 g/mol |
| 단동위원소 질량 | 837.15707506 g/mol |
| SMILES | CCCC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O |
| InChIKey | CRFNGMNYKDXRTN-UHFFFAOYSA-N |
| PubChem CID | 265 |
| DTXSID | DTXSID70862839 |
화학 및 물리적 성질
| XLogP | -4.8 |
|---|---|
| 극성 표면적 | 389 |
| 수소 결합 공여자 수 | 9 |
| 수소 결합 수용자 수 | 22 |
| 회전 가능 결합 수 | 22 |
| 무거운 원자 수 | 53 |
| 형식 전하 | 0 |
| 복잡도 | 1,410 |
| Physical Description | Solid |
| 밀도 | 1.831±0.14 g/cm3(Temp: 25 °CPress: 760 Torr)(predicted) |
| pKa(산도 계수) | 1.157±0.50(predicted) |