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: C5H4N4

Natural Isotopic Abundance Mass: 120.11206

Mono-Isotopic Molecular Masses:

  • C12N14: 120.0435961492
  • C13N14: 125.0603703382
  • C12N15: 124.031735722
  • C13N15: 129.048509911

InChI string: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)

PubChem Compound (CID): 1044
CAS Registry number: 120-73-0
Sigma-Aldrich: P1655_SIGMA
CambridgeSoft Corporation: 8193
ChEBI: CHEBI:17258
ZINC: ZINC00152268
ChemIDplus: 000120730
ChemSpider: 11648663
EINECS: 204-421-2
NMRShiftDB: 10016247
KEGG Compound ID: C00465
ChemDB: 4727499
NIST Chemistry WebBook: 3964834558

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,