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:


View large 3D structure

Molecular Formula: C4H5N3O

Natural Isotopic Abundance Mass: 111.1020000000

Mono-Isotopic Molecular Masses:

  • C12N14: 111.043261798
  • C13N14: 115.056681149
  • C12N15: 114.034366478
  • C13N15: 115.056681149

InChI string: InChI=1/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)/f/h7H,5H2

IUPAC: 4-amino-3H-pyrimidin-2-one

PubChem Compound (CID): 597
KEGG Compound ID: C00380
CAS Registry number: 118511-36-7 14987-28-1 26661-23-4 504-05-2 66322-75-6 71-30-7
ChEBI: 16040
EINECS: 200-749-5
NSC: 27787

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (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,