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CHEBI:746990 - sitagliptin(1+)

Default Structure
ChEBI IDCHEBI:746990
ChEBI Namesitagliptin(1+)
Stars
DefinitionMajor species at pH 7.3 (predicted).
Last Modified30 November 2025
SubmitterR. Stephan
DownloadsMolfile
FormulaC16H16F6N5O
Net Charge+1
Average Mass408.326
Monoisotopic Mass408.12536
SMILES[NH3+][C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/p+1/t9-/m1/s1
InChIKeyMFFMDFFZMYYVKS-SECBINFHSA-O
ChEBI Ontology
Outgoing Relation(s)
sitagliptin(1+) (CHEBI:746990) is a organic molecular entity (CHEBI:50860)
IUPAC Name 
[(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]azanium