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:


View large 3D structure

Molecular Formula: C7H9N3O2S

Natural Isotopic Abundance Mass: 199.2302599999999

Mono-Isotopic Molecular Masses:

  • C12N14: 199.041547543
  • C13N14: 206.06503140900003
  • C12N15: 202.03265222200002
  • C13N15: 209.05613608800004

InChI string: InChI=1S/C7H9N3O2S/c11-7(6-5-13-9-8-6)10-1-3-12-4-2-10/h5H,1-4H2

IUPAC: morpholin-4-yl-(thiadiazol-4-yl)methanone

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,