BMRB

Biological Magnetic Resonance Data Bank


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

Xanthine

Graphical representations:

Xanthine image

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
3,7-dihydropurine-2,6-dione

IUPAC traditional
3,7-dihydropurine-2,6-quinone

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.