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:

Adenosine image

View large 3D structure

Molecular Formula: C10 H13 N5 O4

Natural Isotopic Abundance Mass: 267.2413200000

Mono-Isotopic Molecular Masses:

  • C12N14: 267.096753932
  • C13N14: 277.13030231
  • C12N15: 272.081928398
  • C13N15: 282.1154767757

InChI String: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1

isomeric SMILES: C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O

canonical SMILES: C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O

IUPAC: IUPAC systematic

IUPAC traditional

IUPAC cas: IUPAC openeye

PubChem Substance (SID):   85164908   197179   3512
PubChem Compound (CID):   60961
KEGG: Compound ID   C00212
CAS Registry IDs:   46946-45-6   46969-16-8   58-61-7
PDB Chemical Component   ADN
Miscellaneous Databases and IDs:   CHEBI 16335   EINECS 200-389-9   CCRIS 2557   NSC 7652

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,