BMRB

Biological Magnetic Resonance Data Bank


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

Graphical representations:

xanthine

View large 3D structure

Molecular Formula: C5H4N4O2

Natural Isotopic Abundance Mass: 152.1108600000

Mono-Isotopic Molecular Masses:

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

InChI string: InChI=1/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)/f/h6,8-9H

IUPAC: 3,7-dihydropurine-2,6-dione

PubChem Compound (CID): 1188
KEGG Compound ID: C00385
CAS Registry number: 16819-86-6 28522-58-9 33669-67-9 42911-15-9 6050-36-8 6053-41-4 69-89-6
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.

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, https://www.nature.com/articles/sdata201773)