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Details

Stereochemistry ABSOLUTE
Molecular Formula C23H23F6N5O9
Molecular Weight 627.4472
Optical Activity UNSPECIFIED
Defined Stereocenters 6 / 6
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of .BETA.-D-GLUCOPYRANURONIC ACID, 1-(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)CARBAMATE)

SMILES

O[C@@H]1[C@@H](O)[C@H](OC(=O)N[C@@H](CC(=O)N2CCN3C(C2)=NN=C3C(F)(F)F)CC4=C(F)C=C(F)C(F)=C4)O[C@@H]([C@H]1O)C(O)=O

InChI

InChIKey=GKDZQUQEXZXGMZ-KUVPMCASSA-N
InChI=1S/C23H23F6N5O9/c24-10-6-12(26)11(25)4-8(10)3-9(30-22(41)43-20-17(38)15(36)16(37)18(42-20)19(39)40)5-14(35)33-1-2-34-13(7-33)31-32-21(34)23(27,28)29/h4,6,9,15-18,20,36-38H,1-3,5,7H2,(H,30,41)(H,39,40)/t9-,15+,16+,17-,18+,20+/m1/s1

HIDE SMILES / InChI

Molecular Formula C23H23F6N5O9
Molecular Weight 627.4472
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 6 / 6
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Substance Class Chemical
Created
by admin
on Thu Jul 06 20:14:17 UTC 2023
Edited
by admin
on Thu Jul 06 20:14:17 UTC 2023
Record UNII
XA6H6KY9G7
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
.BETA.-D-GLUCOPYRANURONIC ACID, 1-(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)CARBAMATE)
Systematic Name English
SITAGLIPTIN METABOLITE M4
Common Name English
Code System Code Type Description
EPA CompTox
DTXSID70109926
Created by admin on Thu Jul 06 20:14:17 UTC 2023 , Edited by admin on Thu Jul 06 20:14:17 UTC 2023
PRIMARY
PUBCHEM
71752203
Created by admin on Thu Jul 06 20:14:17 UTC 2023 , Edited by admin on Thu Jul 06 20:14:17 UTC 2023
PRIMARY
CAS
940002-59-5
Created by admin on Thu Jul 06 20:14:17 UTC 2023 , Edited by admin on Thu Jul 06 20:14:17 UTC 2023
PRIMARY
FDA UNII
XA6H6KY9G7
Created by admin on Thu Jul 06 20:14:17 UTC 2023 , Edited by admin on Thu Jul 06 20:14:17 UTC 2023
PRIMARY
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