3-[N-Acetyl-L-cystein-S-yl] Acetaminophen-d5 Sodium Salt (Major)

CAS: 1331911-02-4 52372-86-8 55748-93-1

Ref. TR-A172102

Product Information

• Name: 3-[N-Acetyl-L-cystein-S-yl] Acetaminophen-d5 Sodium Salt (Major)
• Synonyms: 3-[N-Acetyl-L-cystein-S-yl] Acetaminophen-d5 Sodium Salt, Paracetamol Mercapturate-d5 Sodium Salt, APAP-CYS-NAc-d5 Sodium Salt, Acetaminophen-d5 Mercapturate Sodium Salt
• CAS: 1331911-02-4 52372-86-8 55748-93-1

Description

Stability Hygroscopic
Applications 3-[N-Acetyl-L-cystein-S-yl] Acetaminophen-d5 Sodium Salt (Major) is deuterium labeled 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).Minimum isotopic incorporation d-3, no d-0 present. 64% isotopic incorporation at the 6-position, 89% at the 4-position.
References (1) Chen, C., et al.: J. Biol. Chem., 283, 4543 (2008) (2) Reith, D., et al.: Clin. Exper. Pharmacol. Physiol., 36, 35 (2009) (3) McGill, M. R. and Jaeschke, H. Pharm Res. 30, 2174 (2013)

• Brand: TRC

Chemical properties

• Molecular weight: 339.35
• Formula: C₁₃H₁₀D₅N₂Na
• Color/Form: Off-White to Dark Yellow Solid
• InChI: InChI=1S/C13H16N2O5S.Na/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);/q;+1/p-1/t10-;/m0./s1/i1D3,3D,5D
• InChI key: InChIKey=JKIDIVFUGFKUBH-SWHSFZNRSA-M
• SMILES: [2H]c1cc(O)c(SC[C@H](NC(C)=O)C(=O)O[Na])c([2H])c1NC(=O)C([2H])([2H])[2H]