Analyte Name

Linagliptin Methyldimer-d6

Molecular Formula

C50H50D6N16O4

Molecular Weight

951.12

Accurate Mass

950.5

SMILES

O=C(N(C)C(N=C(N1C[C@H](N)CCC1)N2CC#CC([2H])([2H])[2H])=C2C3=O)N3CC4=NC5=CC=CC=C5C(CC6(C)C7=CC=CC=C7NC(CN8C(N(C)C(N=C(N9C[C@H](N)CCC9)N%10CC#CC([2H])([2H])[2H])=C%10C8=O)=O)=N6)=N4

InChI

InChI=1S/C50H56N16O4/c1-6-8-24-63-40-42(56-46(63)61-22-14-16-31(51)27-61)59(4)48(69)65(44(40)67)29-38-53-35-20-12-10-18-33(35)37(55-38)26-50(3)34-19-11-13-21-36(34)54-39(58-50)30-66-45(68)41-43(60(5)49(66)70)57-47(64(41)25-9-7-2)62-23-15-17-32(52)28-62/h10-13,18-21,31-32H,14-17,22-30,51-52H2,1-5H3,(H,54,58)/t31-,32-,50?/m1/s1/i1D3,2D3

IUPAC

8-((R)-3-aminopiperidin-1-yl)-1-((4-((2-((8-((R)-3-aminopiperidin-1-yl)-7-(but-2-yn-1-yl-4,4,4-d3)-3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-1-yl)methyl)-4-methyl-1,4-dihydroquinazolin-4-yl)methyl)quinazolin-2-yl)methyl)-7-(but-2-yn-1-yl-4,4,4-d3)-3-methyl-3,7-dihydro-1H-purine-2,6-dione

Unlabelled CAS Number

1418133-47-7

SIL Type

Deuterium

Shipping Temperature

Room Temperature

Country of Origin

CANADA

Product Type

Stable Isotope Labelled

Product Format

Neat