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:

Guanine image

View large 3D structure

Molecular Formula: C5 H5 N5 O

Natural Isotopic Abundance Mass: 151.1261000000

Mono-Isotopic Molecular Masses:

  • C12N14: 151.049409809
  • C13N14: 156.066183998
  • C12N15: 156.034584275
  • C13N15: 161.0513584636

InChI String: InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)

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

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic

PubChem Substance (SID):   85164931   149248   3541
PubChem Compound (CID):   764
KEGG: Compound ID   C00242
CAS Registry IDs:   11006-44-3   15986-36-4   37432-34-1   492-33-1   54435-87-9   69257-39-2   73-40-5   8039-79-0
PDB Chemical Component   GUN
Miscellaneous Databases and IDs:   CHEBI 16235   HSDB 2127   EINECS 200-799-8

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,