기본 정보
- CAS
2140-48-9- 표준 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- 분자식
- C25H42N7O17P3S
- 평균 분자량
- 837.6 g/mol
- 단동위원소 질량
- 837.15707506
개요
S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] butanethioate has been reported in Homo sapiens, Streptomyces cinnamonensis, and Escherichia coli with data available.
이름 및 식별자
- 우선 이름
- 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
- IUPAC
- S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] butanethioate
- 영어명
- [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
- 분자식
- C25H42N7O17P3S
- 분자량
- 837.63
이름 및 동의어
DTXSID70862839RefChem:1098207DTXCID80811555S-(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) butanethioateButyryl Coenzyme A, Free acidS-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] butanethioateorb2817015SCHEMBL4367366MFCD07777017NS00014819C300017Q42412398
이름 더 보기
Butyryl-CoAbutanoyl Coenzyme AButyryl-CoA-sodium-saltCoenzyme A, S-butanoateButyryl-CoA / Butanoyl-CoAButyryl-Coenzyme A Na-SaltAdenosine 3'-phosphoric acid 5'-[diphosphoric acid P2-[2,2-dimethyl-3-hydroxy-3-[[2-[[2-(butyrylthio)ethyl]aminocarbonyl]ethyl]aminocarbonyl]propyl]] ester
물성
구조 계산 물성
- XLogP
- -4.8
- 극성 표면적
- 389 Ų
- 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
실험 및 물리화학적 성질
Physical DescriptionSolid
물리화학적 성질
- 밀도
- 1.831 · 1.831±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- 산도 계수 (pKa)
- 1.157 · 1.157±0.50(predicted)
화학 및 산업
약리 정보
Tissue LocationsFibroblasts
Cellular LocationsExtracellular
Metabolite PathwaysButyrate Metabolism
공급사11 곳
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
湖北扬信医药科技有限公司15347293736 · [email protected]
南京政琦科技有限公司19853943728 19853943728 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
上海纳孚生物科技有限公司021-58952328 13125124762 · [email protected]
河南阿尔法化工有限公司0371-55051623 18137891487 · [email protected]
河南伊诺凯新材料有限公司15565215982 15565215982 · [email protected]
上海贝万塔生物科技有限公司021-67187366 19901745723 · [email protected]
青岛腾龙微波科技有限公司0532-83818797 17669478191 · [email protected]
上海楷森生物科技有限公司17558870519 · [email protected]
南通信合生物科技有限公司13813727166，15370460228; 13813727166 · [email protected]
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