Biological Magnetic Resonance Data Bank

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


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Molecular Formula: C5 H4 N2 O4

Natural Isotopic Abundance Mass: 156.0962600000

Mono-Isotopic Molecular Masses:

  • C12N14: 156.017106627
  • C13N14: 161.033880816
  • C12N15: 158.011176414
  • C13N15: 163.0279506026

InChI String: InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)

canonical SMILES: C1=C(NC(=O)NC1=O)C(=O)O

IUPAC: IUPAC traditional: IUPAC openeye: IUPAC cas: IUPAC systematic
2,6-dioxo-3H-pyrimidine-4-carboxylic acid

PubChem Substance (SID):   85165087   149086   3589
PubChem Compound (CID):   967
KEGG: Compound ID   C00295
CAS Registry IDs:   65-86-1   6784-70-9
PDB Chemical Component   ORO
Miscellaneous Databases and IDs:   ChemIDplus 000065861   EINECS 200-619-8   CCRIS 3929   HSDB 6377

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,