Basic information
- CAS
2140-48-9- Standard 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- Molecular formula
- C25H42N7O17P3S
- Average molar mass
- 837.6 g/mol
- Monoisotopic mass
- 837.15707506
Overview
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.
Names & identifiers
- Preferred name
- 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
- English name
- [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
- Molecular formula
- C25H42N7O17P3S
- Molecular weight
- 837.63
Names & synonyms
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
Show more names
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
Properties
Computed structural properties
- XLogP
- -4.8
- Topological polar surface area
- 389 Ų
- Hydrogen bond donors
- 9
- Hydrogen bond acceptors
- 22
- Rotatable bonds
- 22
- Heavy atoms
- 53
- Formal charge
- 0
- Complexity
- 1,410
Experimental & physicochemical properties
Physical DescriptionSolid
Physicochemical properties
- Density
- 1.831 · 1.831±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 1.157 · 1.157±0.50(predicted)
Chemistry & industry
Pharmacology
Tissue LocationsFibroblasts
Cellular LocationsExtracellular
Metabolite PathwaysButyrate Metabolism
Suppliers11 total
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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