3-(N-Acetyl-L-cystein-S-yl) Acetaminophen

CAS: 52372-86-8

Ref. TR-P191100

Product Information

• Name: 3-(N-Acetyl-L-cystein-S-yl) Acetaminophen
• Synonyms: N-Acetyl-S-[5-(acetylamino)-2-hydroxyphenyl]-L-Cysteine, PCM-M, 3-[(5-Acetamido-2-Hydroxyphenyl)thio]-N-Acetylalanine, Acetaminophen Mercapturate, N-Acetyl-2-(N-Acetyl-L-Cysteinyl)-4-Aminophenol, 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]-

Description

Stability Very Hygroscopic
Applications Paracetamol Mercapturate is a metabolite of Acetaminophen (A161220) (1,2). Acetaminophen is a widely used analgesic and antipyretic drug. It can also be used in biological study of urinary antihypertensive drug metabolite screening using molecular networking coupled to high-resolution mass spectrometry fragmentation.
References (1) Trettin, A., et al.: J. Chromatogr. B., 963, 105 (2014) (2) Pickering, G., et al.: Clin. Pharmacol. Ther., 90, 707 (2011)

• Brand: TRC

Chemical properties

• Molecular weight: 312.34
• Formula: C₁₃H₁₆N₂O₅S
• Color/Form: Neat
• 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)/t10-/m0/s1
• InChI key: InChIKey=DVPRQNKJGQEICH-JTQLQIEISA-N
• SMILES: CC(=O)Nc1ccc(O)c(SC[C@H](NC(C)=O)C(=O)O)c1