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:

Xanthine image

View large 3D structure

Molecular Formula: C5 H4 N4 O2

Natural Isotopic Abundance Mass: 152.1108600000

Mono-Isotopic Molecular Masses:

  • C12N14: 152.033425393
  • C13N14: 157.050199582
  • C12N15: 156.021564966
  • C13N15: 161.0383391552

InChI String: InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)

isomeric and canonical SMILES: C1=NC2=C(N1)C(=O)NC(=O)N2

IUPAC: IUPAC cas: IUPAC openeye: IUPAC systematic

IUPAC traditional

PubChem Substance (SID):   85164959   149179   3675
PubChem Compound (CID):   1188
KEGG: Compound ID   C00385
CAS Registry IDs:   16819-86-6   28522-58-9   33669-67-9   42911-15-9   6050-36-8   6053-41-4   69-89-6
PDB Chemical Component   XAN
Miscellaneous Databases and IDs:   CHEBI 17712   EINECS 200-718-6   CCRIS 994   NSC 14664

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,