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

Details

Stereochemistry MIXED
Molecular Formula 2C18H25N3O2.2C4H6O6.H2O
Molecular Weight 949.0107
Optical Activity UNSPECIFIED
Defined Stereocenters 12 / 16
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of SAXAGLIPTIN TARTRATE HEMIHYDRATE

SMILES

C1C2CC3(CC1CC(C2)(C3)O)[C@@H](C(=O)N4[C@@H](C[C@]5([H])C[C@@]54[H])C#N)N.C1C2CC3(CC1CC(C2)(C3)O)[C@@H](C(=O)N4[C@@H](C[C@]5([H])C[C@@]54[H])C#N)N.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O.O

InChI

InChIKey=IGWGVSTWGTWJRT-VBHLBGAFSA-N
InChI=1S/2C18H25N3O2.2C4H6O6.H2O/c2*19-8-13-2-12-3-14(12)21(13)16(22)15(20)17-4-10-1-11(5-17)7-18(23,6-10)9-17;2*5-1(3(7)8)2(6)4(9)10;/h2*10-15,23H,1-7,9,20H2;2*1-2,5-6H,(H,7,8)(H,9,10);1H2/t2*10?,11?,12-,13+,14+,15-,17?,18?;2*1-,2-;/m1111./s1

HIDE SMILES / InChI

Molecular Formula H2O
Molecular Weight 18.0153
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C4H6O6
Molecular Weight 150.087
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 2 / 2
E/Z Centers 0
Optical Activity UNSPECIFIED

Molecular Formula C18H25N3O2
Molecular Weight 315.4107
Charge 0
Count
Stereochemistry MIXED
Additional Stereochemistry No
Defined Stereocenters 4 / 6
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 11:12:39 UTC 2021
Edited
by admin
on Sat Jun 26 11:12:39 UTC 2021
Record UNII
M70CAB6UG6
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
SAXAGLIPTIN TARTRATE HEMIHYDRATE
Common Name English
2-AZABICYCLO(3.1.0)HEXANE-3-CARBONITRILE, 2-((2S)-2-AMINO-2-(3-HYDROXYTRICYCLO(3.3.1.13,7)DEC-1-YL)ACETYL)-, (1S,3S,5S)-, (2R,3R)-2,3-DIHYDROXYBUTANEDIOATE, HYDRATE (2:2:1)
Common Name English
Code System Code Type Description
FDA UNII
M70CAB6UG6
Created by admin on Sat Jun 26 11:12:39 UTC 2021 , Edited by admin on Sat Jun 26 11:12:39 UTC 2021
PRIMARY
PUBCHEM
91618059
Created by admin on Sat Jun 26 11:12:39 UTC 2021 , Edited by admin on Sat Jun 26 11:12:39 UTC 2021
PRIMARY
CAS
1073057-37-0
Created by admin on Sat Jun 26 11:12:39 UTC 2021 , Edited by admin on Sat Jun 26 11:12:39 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> SALT/SOLVATE