U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry MIXED
Molecular Formula C18H25N3O2.C7H6O2.H2O
Molecular Weight 455.5466
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of SAXAGLIPTIN BENZOATE MONOHYDRATE

SMILES

O.OC(=O)C1=CC=CC=C1.[H][C@@]23C[C@]2([H])N([C@@H](C3)C#N)C(=O)[C@@H](N)C45CC6CC(CC(O)(C6)C4)C5

InChI

InChIKey=YGWZHVCQYMJYGU-FUBQWGCJSA-N
InChI=1S/C18H25N3O2.C7H6O2.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;8-7(9)6-4-2-1-3-5-6;/h10-15,23H,1-7,9,20H2;1-5H,(H,8,9);1H2/t10?,11?,12-,13+,14+,15-,17?,18?;;/m1../s1

HIDE SMILES / InChI

Approval Year

Name Type Language
SAXAGLIPTIN BENZOATE MONOHYDRATE
Common Name English
SAXAGLIPTIN BENZOATE HYDRATE
Common Name English
3,5,7-TRIAZA-1-2-AZABICYCLO(3.1.0)HEXANE-3-CARBONITRILE, 2-((2S)-2-AMINO-2-(3-HYDROXYTRICYCLO(3.3.1.13,7)DEC-1-YL)ACETYL)-, BENZOATE, HYDRATE (1:1:1), (1S,3S,5S)-
Common Name English
Code System Code Type Description
FDA UNII
I2W6S6X03K
Created by admin on Sat Dec 16 10:26:36 GMT 2023 , Edited by admin on Sat Dec 16 10:26:36 GMT 2023
PRIMARY
EPA CompTox
DTXSID30148005
Created by admin on Sat Dec 16 10:26:36 GMT 2023 , Edited by admin on Sat Dec 16 10:26:36 GMT 2023
PRIMARY
CAS
1073057-33-6
Created by admin on Sat Dec 16 10:26:36 GMT 2023 , Edited by admin on Sat Dec 16 10:26:36 GMT 2023
PRIMARY
PUBCHEM
91617812
Created by admin on Sat Dec 16 10:26:36 GMT 2023 , Edited by admin on Sat Dec 16 10:26:36 GMT 2023
PRIMARY