Biological Magnetic Resonance Data Bank

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


Graphical representations:

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Molecular Formula: C4 H4 N2 O2

Natural Isotopic Abundance Mass: 112.0867600000

Mono-Isotopic Molecular Masses:

  • C12N14: 112.027277383
  • C13N14: 116.040696734
  • C12N15: 114.021347169
  • C13N15: 118.0347665206

InChI String: InChI=1S/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)

isomeric and canonical SMILES: C1=CNC(=O)NC1=O


IUPAC traditional

IUPAC cas: IUPAC openeye: IUPAC systematic

PubChem Substance (SID):   85165007   149089   3406
PubChem Compound (CID):   1174
KEGG: Compound ID   C00106
CAS Registry IDs:   144104-68-7   42910-77-0   4433-21-0   4433-24-3   66-22-8   766-19-8
PDB Chemical Component   URA
Miscellaneous Databases and IDs:   CHEBI 17568   NSC 3970   EINECS 200-621-9   CCRIS 3077

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,