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Coenzyme A,S-butanoate, trilithium salt (9CI)

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Name

Coenzyme A,S-butanoate, trilithium salt (9CI)

EINECS N/A
CAS No. 102282-28-0 Density N/A
PSA 429.19000 LogP 2.09870
Solubility Water: 50 mg/mL Melting Point N/A
Formula C25H42N7O17P3S.3Li Boiling Point N/A
Molecular Weight 858.42 Flash Point N/A
Transport Information N/A Appearance N/A
Safety 26 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 102282-28-0 (C4:0) Hazard Symbols IrritantXi
Synonyms

Trilithium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-(2-butanoylsulfanylethylamino)-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-oxido-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] phosphate;Adenosine, 5'-O-[hydroxy[[hydroxy[[(3R)-3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-[[2-[(1-oxobutyl)thio]ethyl]amino]propyl]amino]butyl]oxy]phosphinyl]oxy]phosphinyl]-, 3'-(dihydrogen phosphate), lithium salt (1:3);Butyryl Coenzyme A lithium salt;

 

Coenzyme A,S-butanoate, trilithium salt (9CI) Specification

The Coenzyme A,S-butanoate, trilithium salt (9CI) with CAS registry number of 102282-28-0 is also known as Butyryl Coenzyme A lithium salt. The systematic name is Trilithium [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(3R)-4-[[3-(2-butanoylsulfanylethylamino)-3-oxo-propyl]amino]-3-hydroxy-2,2-dimethyl-4-oxo-butoxy]-oxido-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl] phosphate. It belongs to product categories of Acyl Transfer ReagentsSaturated fatty acids and derivatives; Cofactors; Enzymes, Inhibitors, and Substrates; Esters; Fatty acyl CoAsMetabolic Pathways; Lipid Library; LipidMetabolomics; Metabolic Libraries; Metabolites and Cofactors on the Metabolic Pathways Chart. In addition, the formula is C25H42N7O17P3S.3Li and the molecular weight is 858.42.

When you are using this chemical, please be cautious about it. As a chemical, it is irritating to eyes, respiratory system and skin. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
1. SMILES: [Li+].[Li+].[Li+].CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)([O-])[O-])O
2. InChI: InChI=1/C25H42N7O17P3S.3Li/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32;;;/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40);;;/q;3*+1/p-3/t14-,18-,19-,20+,24-;;;/m1.../s1
3. InChIKey: SSSSPMGDEUHRDN-QFWODDIGBT
4. Std. InChI: InChI=1S/C25H42N7O17P3S.3Li/c1-4-5-16(34)53-9-8-27-15(33)6-7-28-23(37)20(36)25(2,3)11-46-52(43,44)49-51(41,42)45-10-14-19(48-50(38,39)40)18(35)24(47-14)32-13-31-17-21(26)29-12-30-22(17)32;;;/h12-14,18-20,24,35-36H,4-11H2,1-3H3,(H,27,33)(H,28,37)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40);;;/q;3*+1/p-3/t14-,18-,19-,20+,24-;;;/m1.../s1
5. Std. InChIKey: SSSSPMGDEUHRDN-WSRMJXCZSA-K

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