Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


NMR Quality Control Of Fragment Libraries For Screening synonyms


Graphical representations:


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Molecular Formula: C5H7N3OS2

Natural Isotopic Abundance Mass: 189.2585799999999

Mono-Isotopic Molecular Masses:

  • C12N14: 189.003053859
  • C13N14: 194.019828049
  • C12N15: 191.99415853800002
  • C13N15: 197.01093272800003

InChI string: InChI=1S/C5H7N3OS2/c1-3(9)6-4-7-5(10-2)8-11-4/h1-2H3,(H,6,7,8,9)

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,