Etomoxiryl-coenzyme A
[CAS# 124122-91-4]

Identification

• Name: Etomoxiryl-coenzyme A
• Synonyms: S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-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] 2-[6-(4-Chlorophenoxy)Hexyl]Oxirane-2-Carbothioate; 2-[6-(4-Chlorophenoxy)Hexyl]-2-Oxiranecarbothioic Acid S-[2-[[3-[[(2R)-4-[[[(2R,3S,4R,5R)-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; 2-[6-(4-Chlorophenoxy)Hexyl]Oxirane-2-Carbothioic Acid S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-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: C₃₆H₅₃ClN₇O₁₉P₃S
• Molecular Weight: 1048.28
• CAS Registry Number: 124122-91-4
• SMILES: [C@@H]1(O)[C@H](O[P](O)(O)=O)[C@H](O[C@H]1[N]3C2=C(C(=NC=N2)N)N=C3)CO[P](O[P](OCC(C)(C)[C@H](C(NCCC(NCCSC(C4(OC4)CCCCCCOC5=CC=C(C=C5)Cl)=O)=O)=O)O)(=O)O)(=O)O
• InChI: 1S/C36H53ClN7O19P3S/c1-35(2,29(47)32(48)40-13-11-25(45)39-14-16-67-34(49)36(19-58-36)12-5-3-4-6-15-57-23-9-7-22(37)8-10-23)18-60-66(55,56)63-65(53,54)59-17-24-28(62-64(50,51)52)27(46)33(61-24)44-21-43-26-30(38)41-20-42-31(26)44/h7-10,20-21,24,27-29,33,46-47H,3-6,11-19H2,1-2H3,(H,39,45)(H,40,48)(H,53,54)(H,55,56)(H2,38,41,42)(H2,50,51,52)/t24-,27-,28-,29+,33-,36?/m1/s1
• InChIKey: PHKBJONFUQOLOD-GRQKGNIFSA-N

Properties

• Density: 1.734g/cm³ (Cal.)