Name: (R,S)-Ibuprofen-[d4] acyl-β-D-glucuronide
Brand: BOC Sciences
Rating: 5 (1 reviews)

General Information

Catalog: BLP-015393

CAS: 2892640-26-3

Molecular Formula: C19H22D4O8

Molecular Weight: 386.43

Chemical Structure

Description	(R,S)-Ibuprofen-[d4] acyl-β-D-glucuronide is a labelled metabolite of Ibuprofen, which is a widely used non-steroidal anti-inflammatory drug (NSAID).
Synonyms	(R,S)-Ibuprofen-d4 acyl-β-D-glucuronide; Ibuprofen-d4 glucuronide; Ibuprofen-d4-β-D-glucuronide; 1-[α-Methyl-4-(2-methylpropyl)benzene-(2,3,5,6-d4)acetate] β-D-glucopyranuronic acid; (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-{2-[p-isobutyl(2H4)phenyl]propionoxy}tetrahydro-2H-pyran-2-carboxylic acid; (2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-((2-(4-isobutylphenyl-2,3,5,6-d4)propanoyl)oxy)tetrahydro-2H-pyran-2-carboxylic acid
IUPAC Name	(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[2-[2,3,5,6-tetradeuterio-4-(2-methylpropyl)phenyl]propanoyloxy]oxane-2-carboxylic acid
Related CAS	115075-59-7 (unlabelled)
Canonical SMILES	[2H]C1=C(C(=C(C(=C1CC(C)C)[2H])[2H])C(C)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O)[2H]
InChI	InChI=1S/C19H26O8/c1-9(2)8-11-4-6-12(7-5-11)10(3)18(25)27-19-15(22)13(20)14(21)16(26-19)17(23)24/h4-7,9-10,13-16,19-22H,8H2,1-3H3,(H,23,24)/t10?,13-,14-,15+,16-,19-/m0/s1/i4D,5D,6D,7D
InChI Key	ABOLXXZAJIAUGR-GYLXCBLJSA-N
Purity	≥95%; 95% atom D
Solubility	Soluble in DMSO, Methanol, Water
Appearance	White amorphous solid
Storage	Store at 2-8 °C