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: C10H12N4O4

Natural Isotopic Abundance Mass: 252.22668

Mono-Isotopic Molecular Masses:

  • C12N14: 252.0858548944
  • C13N14: 262.1194032724
  • C12N15: 256.0739944672
  • C13N15: 266.1075428452

InChI string: InChI=1S/C10H12N4O4/c15-2-6-5(16)1-7(18-6)14-4-13-8-9(14)11-3-12-10(8)17/h3-7,15-16H,1-2H2,(H,11,12,17)/t5-,6+,7+/m0/s1

PubChem Compound (CID): 65058
CAS Registry number: 890-38-0
MDL number: MFCD00005762
Beilstein Registry Number: 33517
EC Number: 212-964-1
CAS Registry number: 890-38-0
Sigma-Aldrich: D5287_SIGMA
811: HMDB00071
ChEBI: CHEBI:28997
KEGG Compound ID: C05512
ZINC: ZINC12493443

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,