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:


View large 3D structure

Molecular Formula: C10H12N4O5

Natural Isotopic Abundance Mass: 268.2260800000

Mono-Isotopic Molecular Masses:

  • C12N14: 268.080769516
  • C13N14: 278.114317895
  • C12N15: 272.068909089
  • C13N15: 278.114317895

InChI string: InChI=1/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1/f/h11H

IUPAC: 9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one

PubChem Compound (CID): 6021
KEGG Compound ID: C00294
CAS Registry number: 12712-98-0 132953-54-9 28861-88-3 4181-51-5 58-63-9
ChEBI: 17596
EINECS: 200-390-4
NSC: 20262

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,