sitagliptin-phosphate-monohydrate

Description: Sitagliptin phosphate (formerly also known as MK-431; trade name Januvia) monohydrate, an antihyperglycemic agent and antidiabetic drug, is a potent, triazolopyrazine-based, and orally bioavailable inhibitor of DPP-IV (dipeptidyl peptidase-4) with IC50 of 19 nM in Caco-2 cell extracts.

References: J Pharmacol Exp Ther. 2008 Apr; 325(1):175-82; Diabetes. 2009 Mar; 58(3):641-51.

Related CAS: 486460-32-6 (free base); 654671-78-0 (Phosphate); 654671-77-9 (Phosphate hydrate)

Chemical Name: (R)-3-amino-1-(3-(trifluoromethyl)-5, 6-dihydro-[1, 2, 4]triazolo[4, 3-a]pyrazin-7(8H)-yl)-4-(2, 4, 5-trifluorophenyl)butan-1-one Phosphate Monohydrate.

InChi Key: GQPYTJVDPQTBQC-KLQYNRQASA-N

InChi Code: InChI=1S/C16H15F6N5O.H3O4P.H2O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20, 21)22; 1-5(2, 3)4; /h4, 6, 9H, 1-3, 5, 7, 23H2; (H3, 1, 2, 3, 4); 1H2/t9-; ; /m1../s1

SMILES Code: O=C(N1CC2=NN=C(C(F)(F)F)N2CC1)C[CH](N)CC3=CC(F)=C(F)C=C3F.O=P(O)(O)O.[H]O[H]