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:

Xanthosine image

View large 3D structure

Molecular Formula: C10 H12 N4 O6

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

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

canonical SMILES: C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=O)NC2=O

IUPAC: IUPAC systematic

IUPAC traditional

IUPAC cas: IUPAC openeye

PubChem Substance (SID):   85164960   206897   4895
PubChem Compound (CID):   64959
KEGG: Compound ID   C01762
CAS Registry IDs:   146-80-5
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CHEBI 18107   EINECS 205-679-9   NSC 18930

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,