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:


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Molecular Formula: C10H12N4O6

Natural Isotopic Abundance Mass: 284.2254800000

Mono-Isotopic Molecular Masses:

  • C12N14: 284.075684139
  • C13N14: 294.109232517
  • C12N15: 288.063823711
  • C13N15: 298.0973720894

InChI string: InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1

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

PubChem Compound (CID): 64959
KEGG Compound ID: C01762
CAS Registry number: 146-80-5
ChEBI: 18107
EINECS: 205-679-9
NSC: 18930

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,