기본 정보
- CAS
6756-74-7- 표준 SMILES
CC(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)C(O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1- InChIKey
VEVJTUNLALKRNO-VBDPZXIHSA-N- 분자식
- C28H40N7O17P3S
- 평균 분자량
- 871.6 g/mol
- 단동위원소 질량
- 871.141425
이름 및 식별자
- 우선 이름
- 5'-O-[{[{4-[(3-{[2-(Benzoylsulfanyl)ethyl]imino}-3-hydroxypropyl)imino]-3,4-dihydroxy-2,2-dimethylbutoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)
- IUPAC
- 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] benzenecarbothioate
- 영어명
- [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[3-[2-(2-benzoylsulfanylethylcarbamoyl)ethylcarbamoyl]-3-hydroxy-2,2-dimethyl-propoxy]-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-3-yl]oxyphosphonic acid
- 분자식
- C28H40N7O17P3S
- 분자량
- 871.64
이름 및 동의어
SCHEMBL25239894SCHEMBL28372276DTXSID10986927MCC6965NS001259425'-O-[{[{4-[(3-{[2-(Benzoylsulfanyl)ethyl]imino}-3-hydroxypropyl)imino]-3,4-dihydroxy-2,2-dimethylbutoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)9-{5-O-[{[{4-[(3-{[2-(Benzoylsulfanyl)ethyl]imino}-3-hydroxypropyl)imino]-3,4-dihydroxy-2,2-dimethylbutoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]-3-O-phosphonopentofuranosyl}-9H-purin-6-amineBenzoyl-CoAbenzoyl-coenzyme ACoenzyme A Impurity 18Coenzyme A, S-benzoateAdenosine 3'-phosphoric acid 5'-[diphosphoric acid P2-[2,2-dimethyl-3-hydroxy-3-[2-[2-(benzoylthio)ethylaminocarbonyl]ethylaminocarbonyl]propyl]] ester
이름 더 보기
Adenosine 3'-phosphoric acid 5'-[diphosphoric acid P2-[2,2-dimethyl-3-hydroxy-3-[[2-[[2-(benzoylthio)ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester
물성
구조 계산 물성
- XLogP
- -4
- 극성 표면적
- 389 Ų
- 수소 결합 공여자 수
- 9
- 수소 결합 수용자 수
- 22
- 회전 가능 결합 수
- 21
- 무거운 원자 수
- 56
- 형식 전하
- 0
- 복잡도
- 1,510
물리화학적 성질
- 밀도
- 1.82 · 1.82±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 1.16 · 1.16±0.50(Predicted)
화학 및 산업
공급사7 곳
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
成都普思生物科技股份有限公司028-85370565-229 18080489829 · [email protected]
BOC Sciences16314854226 · [email protected]
湖北扬信医药科技有限公司15374522761 · [email protected]
上海贝万塔生物科技有限公司021-67187366 19901745723 · [email protected]
上海楷森生物科技有限公司17558870519 · [email protected]
上海智溯科生物科技有限公司021-58056897 15399714481 · [email protected]
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