rac-Acetaminophen Mercapturate-d5 (Major)

CAS: 52372-86-8

Ref. TR-A172101

Product Information

• Name: rac-Acetaminophen Mercapturate-d5 (Major)
• Synonyms: Paracetamol Mercapturate-d5, APAP-CYS-NAc-d5 (Major), rac-N-Acetyl-2-(N-acetyl-cysteinyl)-4-aminophenol-d5 (Msjor), 3-[(5-Acetamido-2-hydroxyphenyl)thio]-N-acetylalanine, <span class="text-smallcaps">L</span>-Cysteine, N-acetyl-S-[5-(acetylamino)-2-hydroxyphenyl]-, Acetaminophen mercapturate, N-Acetyl-2-(N-acetyl-<span class="text-smallcaps">L</span>-cysteinyl)-4-aminophenol, N-Acetyl-S-[5-(acetylamino)-2-hydroxyphenyl]-<span class="text-smallcaps">L</span>-cysteine, Paracetamol mercapturate, Pcm-M, l-Cysteine, N-acetyl-S-[5-(acetylamino)-2-hydroxyphenyl]-
• CAS: 52372-86-8

Description

Applications rac-Acetaminophen Mercapturate-d5 (Major), is a labeled analogue and free acid of 3-(N-Acetyl-L-cystein-S-yl) Acetaminophen Disodium Salt (A172100), which is a metabolite of Acetaminophen (A161220). Acetaminophen is an analgesic and antipyretic agent used as a pain reliever to treat headache, muscle aches, and arthritis (1,2,3).
References van der Hooft, J.,et al.: Metabolomics, 12, 1 (2016)

• Brand: TRC

Chemical properties

• Molecular weight: 317.37
• Formula: C₁₃H₁₁D₅N₂O₅S
• Color/Form: Yellow to Dark Orange Solid
• InChI: InChI=1S/C13H16N2O5S/c1-7(16)14-9-3-4-11(18)12(5-9)21-6-10(13(19)20)15-8(2)17/h3-5,10,18H,6H2,1-2H3,(H,14,16)(H,15,17)(H,19,20)/i1D3,3D,5D
• InChI key: InChIKey=DVPRQNKJGQEICH-CUCQBNOMSA-N
• SMILES: [2H]c1cc(O)c(SCC(NC(C)=O)C(=O)O)c([2H])c1NC(=O)C([2H])([2H])[2H]