3-Cysteinylacetaminophen-D5 (major), Trifluoroacetic Acid Salt

CAS: 53446-10-9

Ref. TR-C994752

Product Information

• Name: 3-Cysteinylacetaminophen-D5 (major), Trifluoroacetic Acid Salt
• Synonyms: S[5-(Acetylamino)-2-hydroxyphenyl]-L-cysteine-d5 (major) Trifluoroacetic Acid Salt, APAP-CYS-D5 (major), trifluoroacetic acid salt
• Brand: TRC
• Description: Applications 3-Cysteinylacetaminophen-D5 (major), Trifluoroacetic Acid Salt is deuterium labeled 3-Cysteinylacetaminophen Trifluoroacetic Acid Salt (C994750), which is a metabolite of Acetaminophen (A161220), an analgesic and antipyretic agent used as a pain reliever to treat headache, muscle aches, and arthritis (1,2,3).Minimum isotopic incorporation d-3, no d-0 present. A representative lot has 64% isotopic incorporation at the 6-position, 89% at the 4-position.References (1) McGill, M. R. and Jaeschke, H. Pharm Res. 30, 2174 (2013)(2) Fairbrother, J.E., et al.: Anal. Profiles Drug Subs., 3, 1 (1974) (3) Hinson, J.A., et al.: Rev. Biochem. Toxicol., 2, 103 (1980)

Chemical properties

• Molecular weight: 389.36
• Formula: C₁₁H₉D₅N₂O₄S•C₂HF₃O₂
• Color/Form: Neat
• InChI: InChI=1S/C11H14N2O4S.C2HF3O2/c1-6(14)13-7-2-3-9(15)10(4-7)18-5-8(12)11(16)17;3-2(4,5)1(6)7/h2-4,8,15H,5,12H2,1H3,(H,13,14)(H,16,17);(H,6,7)/t8-;/m0./s1/i1D3,2D,4D
• InChI key: InChIKey=PDZGEXMJHANKLR-ADUMQXTCSA-N
• SMILES: O=C(O)C(F)(F)F.[2H]c1cc(O)c(SC[C@H](N)C(=O)O)c([2H])c1NC(=O)C([2H])([2H])[2H]