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Details

Stereochemistry ABSOLUTE
Molecular Formula C16H15F6N5O4S
Molecular Weight 487.377
Optical Activity UNSPECIFIED
Defined Stereocenters 1 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of SITAGLIPTIN N-SULFATE

SMILES

OS(=O)(=O)N[C@@H](CC(=O)N1CCN2C(C1)=NN=C2C(F)(F)F)CC3=C(F)C=C(F)C(F)=C3

InChI

InChIKey=AOWQKFDVSZMKPA-SECBINFHSA-N
InChI=1S/C16H15F6N5O4S/c17-10-6-12(19)11(18)4-8(10)3-9(25-32(29,30)31)5-14(28)26-1-2-27-13(7-26)23-24-15(27)16(20,21)22/h4,6,9,25H,1-3,5,7H2,(H,29,30,31)/t9-/m1/s1

HIDE SMILES / InChI

Molecular Formula C16H15F6N5O4S
Molecular Weight 487.377
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 1 / 1
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 20:14:16 UTC 2023
Edited
by admin
on Thu Jul 06 20:14:16 UTC 2023
Record UNII
VR8MN4J1VM
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
SITAGLIPTIN N-SULFATE
Common Name English
N-((1R)-3-(5,6-DIHYDRO-3-(TRIFLUOROMETHYL)-1,2,4-TRIAZOLO(4,3-A)PYRAZIN-7(8H)-YL)-3-OXO-1-((2,4,5-TRIFLUOROPHENYL)METHYL)PROPYL)SULFAMIC ACID
Systematic Name English
SULFAMIC ACID, N-((1R)-3-(5,6-DIHYDRO-3-(TRIFLUOROMETHYL)-1,2,4-TRIAZOLO(4,3-A)PYRAZIN-7(8H)-YL)-3-OXO-1-((2,4,5-TRIFLUOROPHENYL)METHYL)PROPYL)
Systematic Name English
SITAGLIPTIN-N-SULFATE
Common Name English
L-001313382
Code English
SITAGLIPTIN METABOLITE M1
Common Name English
Code System Code Type Description
EPA CompTox
DTXSID00676143
Created by admin on Thu Jul 06 20:14:16 UTC 2023 , Edited by admin on Thu Jul 06 20:14:16 UTC 2023
PRIMARY
CAS
940002-57-3
Created by admin on Thu Jul 06 20:14:16 UTC 2023 , Edited by admin on Thu Jul 06 20:14:16 UTC 2023
PRIMARY
FDA UNII
VR8MN4J1VM
Created by admin on Thu Jul 06 20:14:16 UTC 2023 , Edited by admin on Thu Jul 06 20:14:16 UTC 2023
PRIMARY
PUBCHEM
46782925
Created by admin on Thu Jul 06 20:14:16 UTC 2023 , Edited by admin on Thu Jul 06 20:14:16 UTC 2023
PRIMARY
Related Record Type Details
PARENT -> METABOLITE
MINOR
PLASMA