Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Cyanuric Acid

Graphical representations:

Cyanuric acid image

View large 3D structure

Molecular Formula: C3 H3 N3 O3

Natural Isotopic Abundance Mass: 129.0742200000

Mono-Isotopic Molecular Masses:

  • C12N14: 129.017440978
  • C13N14: 132.027505492
  • C12N15: 132.008545658
  • C13N15: 135.0186101712

InChI String: InChI=1S/C3H3N3O3/c7-1-4-2(8)6-3(9)5-1/h(H3,4,5,6,7,8,9)

isomeric and canonical SMILES: C1(=O)NC(=O)NC(=O)N1

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

PubChem Substance (SID):   111677727   151068   8783
PubChem Compound (CID):   7956
KEGG: Compound ID   C06554
CAS Registry IDs:   108-80-5   134016-52-7   2624-17-1   3047-33-4   36452-21-8   40580-20-9   504-19-8
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CHEBI 17696   EINECS 203-618-0   NSC 6284   CCRIS 5895   HSDB 2818

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,