BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Parabanic acid

Graphical representations:

Parabanic acid image

Molecular Formula: C3 H2 N2 O3

Natural Isotopic Abundance Mass: 114.05958

Mono-Isotopic Molecular Masses:

  • C12N14: 114.0065419409
  • C13N14: 117.0166064543
  • C12N15: 116.0006117273
  • C13N15: 119.0106762407

InCHi String: InChI=1S/C3H2N2O3/c6-1-2(7)5-3(8)4-1/h(H2,4,5,6,7,8)

canonical and isomeric SMILES: C1(=O)C(=O)NC(=O)N1

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
imidazolidine-2,4,5-trione

PUBCHEM iupac TRADITIONAL NAME
parabanic acid

PubChem Substance (SID):   111677878   10505600   57390003
PubChem Compound (CID):   67126
KEGG: Compound ID   n/a
CAS Registry IDs:   120-89-8
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 120-89-8   MMCD cq_18626   ZINC ZINC01700191   BioCyc CPD-3685   NMRShiftDB 10016340   NIST Chemistry WebBook 3194517774   NIST 3194517774

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.