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Paracetamol Mercapturate-[d5] Sodium Salt

General Information
Catalog: BLP-006262
CAS: 1331911-02-4
Molecular Formula: C13H10D5N2NaO5S
Molecular Weight: 339.35
Chemical Structure
Paracetamol Mercapturate-[d5] Sodium Salt
Description Paracetamol Mercapturate-[d5] Sodium Salt is the labelled salt of Paracetamol Mercapturate, which is a metabolite of Acetaminophen.
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
IUPAC Name sodium;(2R)-2-acetamido-3-[2,4-dideuterio-6-hydroxy-3-[(2,2,2-trideuterioacetyl)amino]phenyl]sulfanylpropanoate
Related CAS 52372-86-8 (unlabelled) 55748-93-1 (unlabelled free acid)
Canonical SMILES CC(=O)NC1=CC(=C(C=C1)O)SCC(C(=O)[O-])NC(=O)C.[Na+]
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 JKIDIVFUGFKUBH-SWHSFZNRSA-M
Melting Point >159°C (dec.)
Purity 95%; 95% atom D
Solubility Slightly soluble in Methanol, Water
Appearance Off-white Solid
Storage Store at -20°C under inert atmosphere

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