Identidad

Saxagliptin Hydrate

No indicado · C18H27N3O3

01Identidad

Lazychem ID	LC-40654
CAS RN	No indicado
PubChem CID	53297473
Molecular formula	C18H27N3O3
Molecular weight	333.4 g/mol
IUPAC name	(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;hydrate
InChIKey	AFNTWHMDBNQQPX-NHKADLRUSA-N

02Estructura y estereoquímica

Two-dimensional chemical structure of Saxagliptin Hydrate — Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 6 rings, includes aliphatic carbon, has 4 defined stereocentres. These statements are calculated from the published structure string.

Defined stereocentres	4
Ring count	6
Secondary amines	0
Tertiary amines	0

SMILES	C1[C@@H]2C[C@@H]2N([C@@H]1C#N)C(=O)[C@H](C34CC5CC(C3)CC(C5)(C4)O)N.O
InChI	No indicado

03Stereochemistry

The published structure contains 4 defined and 2 unassigned tetrahedral stereocentres. The exact wedge and dash depiction is shown above.

Defined centres4Structure assigned

Unassigned centres2Structure unspecified

Assignment statusPartially assignedExact published identity

Tetrahedral upper bound≤ 64Before symmetry reduction

Published same-connectivity configurations

1 record

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.