Aprepitant Beta-Glucuronide Sodium Salt

CAS: 321125-94-4

Ref. TR-A729810

Product Information

• Name: Aprepitant Beta-Glucuronide Sodium Salt
• Synonyms: 5-[[(2R,3S)-2-[(1R)-1-[3,5-Bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)-4-morpholinyl]methyl]-1,2-dihydro-3H-1,2,4-triazol-3-one Glucuronide Sodium Salt, sodium (2S,3S,4S,5R,6R)-6-(3-(((2R,3S)-2-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-3-(4-fluorophenyl)morpholino)methyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylate
• CAS: 321125-94-4

Description

Applications A metabolite of Aprepitant (A729800).
References Dean, B., et al.: Drug Metab. Rev., 32, 261 (2000),

• Brand: TRC

Chemical properties

• Molecular weight: 732.54
• Formula: C₂₉H₂₈F₇N₄NaO₉
• Color/Form: Off-White to Pale Yellow Solid
• InChI: InChI=1S/C29H29F7N4O9.Na/c1-12(14-8-15(28(31,32)33)10-16(9-14)29(34,35)36)48-26-19(13-2-4-17(30)5-3-13)39(6-7-47-26)11-18-37-38-27(46)40(18)24-22(43)20(41)21(42)23(49-24)25(44)45;/h2-5,8-10,12,19-24,26,41-43H,6-7,11H2,1H3,(H,38,46)(H,44,45);/q;+1/p-1/t12-,19+,20+,21+,22-,23?,24-,26-;/m1./s1
• InChI key: InChIKey=KEBATMWUTOYUMV-NDMBMNNESA-M
• SMILES: C[C@@H](O[C@H]1OCCN(Cc2n[nH]c(=O)[nH]2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.C[C@@H]1O[C@H](C(=O)O[Na])[C@@H](O)[C@H](O)[C@H]1O