Analyte Name

Saxagliptin Hydrate

CAS Number

945667-22-1

Molecular Formula

C18 H25 N3 O2 . H2 O

Molecular Weight

333.43

Accurate Mass

333.2052

SMILES

O.N[C@H](C(=O)N1[C@@H](C[C@@H]2C[C@H]12)C#N)C34CC5CC(CC(O)(C5)C3)C4

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

IUPAC

(1S,3S,5S)-2-[(2S)-2-amino-2-(3-hydroxy-1-adamantyl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonitrile;hydrate

Alternate CAS Number

Free base: 361442-04-8

Storage Temperature

+4°C

Shipping Temperature

Room Temperature

Country of Origin

FRANCE

Product Format

Mixture