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: C9H13N3O4

Natural Isotopic Abundance Mass: 227.21722

Mono-Isotopic Molecular Masses:

  • C12N14: 227.0906059213
  • C13N14: 236.1207994615
  • C12N15: 230.0817106009
  • C13N15: 239.1119041411

InChI string: InChI=1S/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m1/s1

PubChem Compound (CID): 637
CAS Registry number: 3992-42-5
ChemSpider: 11573333
NIST: 1482023169
DTP/NCI: 83251
Sigma-Aldrich: D3897_SIGMA
ChemDB: 5074555
PDB Compound ID: DCZ LDC

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,