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: C7H11N3O2

Natural Isotopic Abundance Mass: 169.18114

Mono-Isotopic Molecular Masses:

  • C12N14: 169.0851266129
  • C13N14: 176.1086104775
  • C12N15: 172.0762312925
  • C13N15: 179.0997151571

InChI string: InChI=1S/C7H11N3O2/c1-10-3-5(9-4-10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1

PubChem Compound (CID): 92105
CAS Registry number: 332-80-9
Sigma-Aldrich: 67520_FLUKA
ChemSpider: 83153
EINECS: 206-368-0
ChemIDplus: 000332809
PDB Compound ID: HIC MH1 NEM

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,