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:

Adenine image

View large 3D structure

Molecular Formula: C5 H5 N5

Natural Isotopic Abundance Mass: 135.1267000000

Mono-Isotopic Molecular Masses:

  • C12N14: 135.054495186
  • C13N14: 140.071269376
  • C12N15: 140.039669652
  • C13N15: 145.0564438415

InChI String: InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10)

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

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

PubChem Substance (SID):   85164907   149245   3447
PubChem Compound (CID):   190
KEGG: Compound ID   C00147
CAS Registry IDs:   22051-90-7   42911-33-1   42911-34-2   520-75-2   73-24-5
PDB Chemical Component   ADE   ANE
Miscellaneous Databases and IDs:   CHEBI 16708   CCRIS 2556   NSC 14666   EINECS 200-796-1

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,