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saxagliptin hydrate

Properties

Image

Occurences in reactions

MNX_ID

MNXM160997

	#reac
in my sandbox	0
in MNXref (generic)	0
in models (compartimentalized)	0

formula

C₁₈H₂₇N₃O₃

charge

mass

333.20524

reference

chebi:71271

InChIKey

AFNTWHMDBNQQPX-NHKADLRUSA-N

InChI

InChI=1S/C18H25N3O2.H2O/c19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17;/h10-15,23H,1-7,9,20H2;1H2/t10?,11?,12-,13+,14+,15-,17?,18?;/m1./s1

SMILES

N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H](N)C12CC3CC(CC(O)(C3)C1)C2.O

Parent-child relations graph

Deprecated MNXref IDs graph

Similar chemical compounds in external resources
Identifier	Description
CHEBI:71271 chebi:71271	saxagliptin hydrate (1S,3S,5S)-2-((2S)-Amino(3-hydroxytricyclo(3.3.1.13,7)dec-1-yl)acetyl)2-azabicyclo(3.1.0)hexane-3-carbonitrile monohydrate (1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxyadamantan-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile--water (1/1) Onglyza saxagliptin monohydrate
kegg.drug:D09753 keggD:D09753	Saxagliptin hydrate (JAN) Onglyza (TN)
keggD:M_D09753	secondary/obsolete/fantasy identifier