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4-Acetamidophenyl β-D-Glucuronide-[d3] Sodium Salt

General Information
Catalog: BLP-012759
CAS: 1260619-61-1
Molecular Formula: C14H13D3NNaO8
Molecular Weight: 352.29
Chemical Structure
4-Acetamidophenyl β-D-Glucuronide-[d3] Sodium Salt
Description 4-Acetamidophenyl β-D-Glucuronide-[d3] Sodium Salt is the labelled analogue of 4-Acetamidophenyl β-D-Glucuronide Sodium Salt, which is a major urinary metabolite of Acetaminophen.
Synonyms 4-Acetamidophenyl β-D-Glucuronide-d3 Sodium Salt; Acetaminophen Glucuronide-d3 Sodium Salt; Paracetamol Glucuronide-d3 sodium salt
IUPAC Name sodium;(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[4-[(2,2,2-trideuterioacetyl)amino]phenoxy]oxane-2-carboxylate
Related CAS 120595-80-4 (unlabelled) 16110-10-4 (unlabelled free acid)
Canonical SMILES CC(=O)NC1=CC=C(C=C1)OC2C(C(C(C(O2)C(=O)[O-])O)O)O.[Na+]
InChI InChI=1S/C14H17NO8.Na/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21;/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21);/q;+1/p-1/t9-,10-,11+,12-,14+;/m0./s1/i1D3;
InChI Key OINXIJJEOMGKPB-OSQJLVBPSA-M
Melting Point >194°C (dec.)
Purity ≥97% by HPLC; ≥98% atom D
Solubility Soluble in Methanol (Slightly), Water (Slightly)
Appearance White to Off-White Solid
Storage Store at -20°C, Under inert atmosphere

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