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Chemical structure of Linagliptin-d4

GC66355

Linagliptin-d4

Also known as 8-[(3R)-3-amino-2,2,6,6-tetradeuteriopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione

Linagliptin-d4 is deuterium labeled Linagliptin· Linagliptin is a highly potent, selective DPP-4 inhibitor with IC50 of 1 nM

ChemicalCAS2140263-92-7MW476.57FormulaC25H24D4N8O2
CAS number
2140263-92-7
Molecular weight
476.57
Formula
C25H24D4N8O2
Solubility
DMSO : 25 mg/mL (52·46 mM; ultrasonic and warming and heat to 80°C)
InChIKey
LTXREWYXXSTFRX-JQABUVPCSA-N
Catalogue number
GC66355
Brand
GLPBIO
Computed properties PubChem CID 119057561 · XLogP 1.9 · TPSA 113 Ų · H-bond donors 1
XLogP
1.9
TPSA
113 Ų
H-bond donors
1
H-bond acceptors
7
Rotatable bonds
4
Heavy atoms
35

SMILES [2H]C1(CC[C@H](C(N1C2=NC3=C(N2CC#CC)C(=O)N(C(=O)N3C)CC4=NC5=CC=CC=C5C(=N4)C)([2H])[2H])N)[2H]

Computed descriptors from PubChem (CID 119057561), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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