Isovaleryl Coenzyme A Lithium Salt Hydrate
[CAS# 6244-91-3]

Identification

• Name: Isovaleryl Coenzyme A Lithium Salt Hydrate
• Synonyms: S-[2-[3-[[4-[[[5-(6-Aminopurin-9-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxy-2-Hydroxy-3,3-Dimethyl-Butanoyl]Amino]Propanoylamino]Ethyl] 3-Methylbutanethioate; 3-Methylbutanethioic Acid S-[2-[[3-[[4-[[[5-(6-Amino-9-Purinyl)-4-Hydroxy-3-Phosphonooxy-2-Tetrahydrofuranyl]Methoxy-Hydroxyphosphoryl]Oxy-Hydroxyphosphoryl]Oxy-2-Hydroxy-3,3-Dimethyl-1-Oxobutyl]Amino]-1-Oxopropyl]Amino]Ethyl] Ester; 3-Methylbutanethioic Acid S-[2-[3-[[4-[[[5-(6-Aminopurin-9-Yl)-4-Hydroxy-3-Phosphonooxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]Oxy-2-Hydroxy-3,3-Dimethyl-Butanoyl]Amino]Propanoylamino]Ethyl] Ester
• Molecular Formula: C₂₆H₄₄N₇O₁₇P₃S
• Molecular Weight: 851.65
• CAS Registry Number: 6244-91-3
• SMILES: C1=NC3=C([N]1C2OC(CO[P](O[P](OCC(C(C(NCCC(NCCSC(CC(C)C)=O)=O)=O)O)(C)C)(O)=O)(O)=O)C(C2O)O[P](O)(=O)O)N=CN=C3N
• InChI: 1S/C26H44N7O17P3S/c1-14(2)9-17(35)54-8-7-28-16(34)5-6-29-24(38)21(37)26(3,4)11-47-53(44,45)50-52(42,43)46-10-15-20(49-51(39,40)41)19(36)25(48-15)33-13-32-18-22(27)30-12-31-23(18)33/h12-15,19-21,25,36-37H,5-11H2,1-4H3,(H,28,34)(H,29,38)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)
• InChIKey: UYVZIWWBJMYRCD-UHFFFAOYSA-N

Properties

• Density: 1.802g/cm³ (Cal.)