Coenzyme A Lithiumsalt (1:3)
[CAS# 18439-24-2]

Identification

• Name: Coenzyme A Lithiumsalt (1:3)
• Synonyms: Trilithium [(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-2-[[[[(3R)-3-Hydroxy-2,2-Dimethyl-4-Oxo-4-[[3-Oxo-3-(2-Sulfanylethylamino)Propyl]Amino]Butoxy]-Oxido-Phosphoryl]Oxy-Oxido-Phosphoryl]Oxymethyl]Tetrahydrofuran-3-Yl] Hydrogen Phosphate; Trilithium [(2R,3S,4R,5R)-5-(6-Amino-9-Purinyl)-4-Hydroxy-2-[[[[(3R)-3-Hydroxy-4-[[3-(2-Mercaptoethylamino)-3-Oxopropyl]Amino]-2,2-Dimethyl-4-Oxobutoxy]-Oxidophosphoryl]Oxy-Oxidophosphoryl]Oxymethyl]-3-Tetrahydrofuranyl] Hydrogen Phosphate; Trilithium [(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-4-Hydroxy-2-[[[[(3R)-3-Hydroxy-4-Keto-4-[[3-Keto-3-(2-Mercaptoethylamino)Propyl]Amino]-2,2-Dimethyl-Butoxy]-Oxido-Phosphoryl]Oxy-Oxido-Phosphoryl]Oxymethyl]Tetrahydrofuran-3-Yl] Hydrogen Phosphate
• Molecular Formula: C₂₁H₃₃Li₃N₇O₁₆P₃S
• Molecular Weight: 785.33
• CAS Registry Number: 18439-24-2
• EINECS: 242-317-9
• SMILES: [Li+].[C@H](C(CO[P](O[P](=O)([O-])OC[C@H]1O[C@H]([C@@H]([C@@H]1O[P](=O)([O-])O)O)[N]3C2=C(C(=NC=N2)N)N=C3)(=O)[O-])(C)C)(O)C(=O)NCCC(=O)NCCS.[Li+].[Li+]
• InChI: 1S/C21H36N7O16P3S.3Li/c1-21(2,16(31)19(32)24-4-3-12(29)23-5-6-48)8-41-47(38,39)44-46(36,37)40-7-11-15(43-45(33,34)35)14(30)20(42-11)28-10-27-13-17(22)25-9-26-18(13)28;;;/h9-11,14-16,20,30-31,48H,3-8H2,1-2H3,(H,23,29)(H,24,32)(H,36,37)(H,38,39)(H2,22,25,26)(H2,33,34,35);;;/q;3*+1/p-3/t11-,14-,15-,16+,20-;;;/m1.../s1
• InChIKey: QSCBPHBAFBVXRK-FFKZSOHASA-K