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:

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Molecular Formula: C8 H10 N4 O2

Natural Isotopic Abundance Mass: 194.1906000000

Mono-Isotopic Molecular Masses:

  • C12N14: 194.080375586
  • C13N14: 202.107214288
  • C12N15: 198.068515159
  • C13N15: 206.0953538612

InChI String: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3

isomeric and canonical SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)C


IUPAC traditional

PubChem Substance (SID):   85165022   148854   9684
PubChem Compound (CID):   2519
KEGG: Compound ID   C07481
CAS Registry IDs:   58-08-2   71701-02-5   95789-13-2
PDB Chemical Component   CFF
Miscellaneous Databases and IDs:   CHEBI 27732   Beilstein Handbook Reference 5-26-13-00558   EINECS 200-362-1   NSC 5036   CCRIS 1314   HSDB 36   FEMA No. 2224

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,