Ibuprofenyl-coenzyme A
[CAS# 135027-64-4]

Identification

• Name: Ibuprofenyl-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] (2S)-2-(4-Tert-Butylphenyl)Propanethioate; (2S)-2-(4-Tert-Butylphenyl)Propanethioic 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; (2S)-2-(4-Tert-Butylphenyl)Propanethioic 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: C₃₄H₅₂N₇O₁₇P₃S
• Molecular Weight: 955.80
• CAS Registry Number: 135027-64-4
• SMILES: [C@H]1(O[C@@H]([C@@H](O[P](=O)(O)O)[C@H]1O)CO[P](O[P](OCC([C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@H](C2=CC=C(C(C)(C)C)C=C2)C)(C)C)(=O)O)(=O)O)[N]3C4=C(N=C3)C(=NC=N4)N
• InChI: 1S/C34H52N7O17P3S/c1-19(20-7-9-21(10-8-20)33(2,3)4)32(46)62-14-13-36-23(42)11-12-37-30(45)27(44)34(5,6)16-55-61(52,53)58-60(50,51)54-15-22-26(57-59(47,48)49)25(43)31(56-22)41-18-40-24-28(35)38-17-39-29(24)41/h7-10,17-19,22,25-27,31,43-44H,11-16H2,1-6H3,(H,36,42)(H,37,45)(H,50,51)(H,52,53)(H2,35,38,39)(H2,47,48,49)/t19-,22+,25+,26+,27-,31+/m0/s1
• InChIKey: AUWPNTKLVZJJLA-FTEDYNDWSA-N

Properties

• Density: 1.661g/cm³ (Cal.)