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Chemical structure of (-)-Sitagliptin Carbamoyl Glucuronide

GC45252

(-)-Sitagliptin Carbamoyl Glucuronide

Also known as (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamoyloxy]oxane-2-carboxylic acid

(-)-Sitagliptin carbamoyl glucuronide is a minor phase II metabolite of the dipeptidyl peptidase 4 (DPP-4) inhibitor (-)-sitagliptin

ChemicalCAS940002-59-5MW627.5FormulaC23H23F6N5O9
CAS number
940002-59-5
Molecular weight
627.5
Formula
C23H23F6N5O9
Solubility
Water： soluble
InChIKey
GKDZQUQEXZXGMZ-KUVPMCASSA-N
Catalogue number
GC45252
Brand
GLPBIO
Computed properties PubChem CID 71752203 · XLogP -0.5 · TPSA 197 Ų · H-bond donors 5
XLogP
-0.5
TPSA
197 Ų
H-bond donors
5
H-bond acceptors
17
Rotatable bonds
8
Heavy atoms
43

SMILES C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C[C@@H](CC3=CC(=C(C=C3F)F)F)NC(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

Computed descriptors from PubChem (CID 71752203), public domain. Identity cross-checked against the supplier's molecular formula and weight — verify before use.

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