Analyte Name

N-Depiperidin-3-amine Linagliptin Dimer-d3

Molecular Formula

C46H42D3N13O4

Molecular Weight

846.97

Accurate Mass

846.39

SMILES

O=C(N1CC2=NC(C)=C3C=CC=CC3=N2)N(C)C4=C(N(CC#CC([2H])([2H])[2H])C(N5C[C@H](NC6=NC(C(C)C(N(CC7=NC8=C(C=CC=C8)C(C)=N7)C9=O)=O)=C9N6CC#CC)CCC5)=N4)C1=O

InChI

InChI=1S/C46H45N13O4/c1-7-9-22-56-38-37(27(3)41(60)58(42(38)61)25-35-47-28(4)31-17-11-13-19-33(31)50-35)52-44(56)49-30-16-15-21-55(24-30)45-53-40-39(57(45)23-10-8-2)43(62)59(46(63)54(40)6)26-36-48-29(5)32-18-12-14-20-34(32)51-36/h11-14,17-20,27,30H,15-16,21-26H2,1-6H3,(H,49,52)/t27?,30-/m1/s1/i2D3

IUPAC

7-(but-2-yn-1-yl-4,4,4-d3)-8-((3R)-3-((3-(but-2-yn-1-yl)-7-methyl-5-((4-methylquinazolin-2-yl)methyl)-4,6-dioxo-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)amino)piperidin-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-3,7-dihydro-1H-purine-2,6-dione

Alternate CAS Number

2253964-98-4

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Format

Neat