Coenzyme A S-(3-carboxy-3-hydroxypropanoate)
[CAS# 2043-93-8]

Identification

• Name: Coenzyme A S-(3-carboxy-3-hydroxypropanoate)
• Synonyms: 4-[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]Ethylsulfanyl]-2-Hydroxy-4-Oxo-Butanoic Acid; 4-[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]Ethylthio]-2-Hydroxy-4-Oxobutanoic Acid; 4-[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]Ethylthio]-2-Hydroxy-4-Keto-Butyric Acid
• Molecular Formula: C₂₅H₄₀N₇O₂₀P₃S
• Molecular Weight: 883.61
• CAS Registry Number: 2043-93-8
• SMILES: C1=NC2=C(C(=N1)N)N=C[N]2C3C(O)C(O[P](=O)(O)O)C(O3)CO[P](O[P](OCC(C)(C)C(C(NCCC(NCCSC(CC(C(O)=O)O)=O)=O)=O)O)(=O)O)(=O)O
• InChI: 1S/C25H40N7O20P3S/c1-25(2,19(37)22(38)28-4-3-14(34)27-5-6-56-15(35)7-12(33)24(39)40)9-49-55(46,47)52-54(44,45)48-8-13-18(51-53(41,42)43)17(36)23(50-13)32-11-31-16-20(26)29-10-30-21(16)32/h10-13,17-19,23,33,36-37H,3-9H2,1-2H3,(H,27,34)(H,28,38)(H,39,40)(H,44,45)(H,46,47)(H2,26,29,30)(H2,41,42,43)
• InChIKey: HJQWLHMLMCDAEL-UHFFFAOYSA-N

Properties

• Density: 1.964g/cm³ (Cal.)