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:

Hypoxanthine image

View large 3D structure

Molecular Formula: C5 H4 N4 O

Natural Isotopic Abundance Mass: 136.1114600000

Mono-Isotopic Molecular Masses:

  • C12N14: 136.038510771
  • C13N14: 141.05528496
  • C12N15: 140.026650344
  • C13N15: 145.0434245331

InChI String: InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)

isomeric and canonical SMILES: C1=NC2=C(N1)C(=O)N=CN2

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic

PubChem Substance (SID):   85164934   149159   3560
PubChem Compound (CID):   790
KEGG: Compound ID   C00262
CAS Registry IDs:   184856-40-4   25991-07-5   25991-08-6   25991-09-7   39464-15-8   39464-17-0   480-99-9   6535-89-3   68-94-0
PDB Chemical Component   HPA
Miscellaneous Databases and IDs:   CHEBI 17368   EINECS 200-697-3   NSC 14665

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,