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Details

Stereochemistry ABSOLUTE
Molecular Formula C25H28N8O2
Molecular Weight 472.5422
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Linagliptin, (S)-

SMILES

CC#CCN1C(=NC2=C1C(=O)N(CC3=NC4=C(C=CC=C4)C(C)=N3)C(=O)N2C)N5CCC[C@H](N)C5

InChI

InChIKey=LTXREWYXXSTFRX-KRWDZBQOSA-N
InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m0/s1

HIDE SMILES / InChI

Molecular Formula C25H28N8O2
Molecular Weight 472.5422
Charge 0
Count
MOL RATIO 1 MOL RATIO (average)
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Record UNII
2U6HE75USV
Record Status Validated (UNII)
Record Version