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

Details

Stereochemistry ACHIRAL
Molecular Formula C8H8N4O3
Molecular Weight 208.1744
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 1
Charge 0
Stereo Comments Assumed E; MM2 minimum energy of E and Z are 9.9967 and 14.6047 kcal/mol respectively

SHOW SMILES / InChI
Structure of 5-((2,4-DIOXO-1-IMIDAZOLIDINYL)IMINO)-4-OXOPENTANENITRILE

SMILES

C(CC(=O)/C(/[H])=N/N1CC(=NC1=O)O)C#N

InChI

InChIKey=GPHUXCZOMQGSFG-ONNFQVAWSA-N
InChI=1S/C8H8N4O3/c9-3-1-2-6(13)4-10-12-5-7(14)11-8(12)15/h4H,1-2,5H2,(H,11,14,15)/b10-4+

HIDE SMILES / InChI

Molecular Formula C8H8N4O3
Molecular Weight 208.1744
Charge 0
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 1
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Jun 26 12:34:41 UTC 2021
Edited
by admin
on Sat Jun 26 12:34:41 UTC 2021
Record UNII
WTP4NN7QJ8
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
5-((2,4-DIOXO-1-IMIDAZOLIDINYL)IMINO)-4-OXOPENTANENITRILE
Systematic Name English
1-(((3-CYANO-1-OXOPROPYL)METHYLENE)AMINO)-2,4-IMIDAZOLIDINEDIONE
Systematic Name English
PROPIONITRILE, 3-(N-2,4-DIOXO-1-IMIDAZOLIDINYLFORMIMIDOYLFORMYL)-
Systematic Name English
Code System Code Type Description
FDA UNII
WTP4NN7QJ8
Created by admin on Sat Jun 26 12:34:41 UTC 2021 , Edited by admin on Sat Jun 26 12:34:41 UTC 2021
PRIMARY
PUBCHEM
9578275
Created by admin on Sat Jun 26 12:34:41 UTC 2021 , Edited by admin on Sat Jun 26 12:34:41 UTC 2021
PRIMARY
CAS
68192-18-7
Created by admin on Sat Jun 26 12:34:41 UTC 2021 , Edited by admin on Sat Jun 26 12:34:41 UTC 2021
PRIMARY
Related Record Type Details
PARENT -> METABOLITE