Nombre del analito

(E/Z)-Des(3-amino-1-piperidinyl)-3-one-oxime-1-piperidinyl-rac-Linagliptin

Fórmula molecular

C25H26N8O3

Peso molecular

486.54

Masa exacta

486.21

SMILES

CC#CCN1C2=C(N(C(N(C2=O)CC3=NC4=C(C=CC=C4)C(C)=N3)=O)C)N=C1N5C/C(CCC5)=N/O

InChI

InChI=1S/C25H26N8O3/c1-4-5-13-32-21-22(28-24(32)31-12-8-9-17(14-31)29-36)30(3)25(35)33(23(21)34)15-20-26-16(2)18-10-6-7-11-19(18)27-20/h6-7,10-11,36H,8-9,12-15H2,1-3H3/b29-17+

IUPAC

(E)-7-(But-2-yn-1-yl)-8-(3-(hydroxyimino)piperidin-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-3,7-dihydro-1H-purine-2,6-dione

País de origen

CANADA

Formato del producto

Neat