Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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1-(furan-2-ylmethyl)-4-methylsulfonylpiperazine; Oxalic Acid

NMR Quality Control Of Fragment Libraries For Screening synonyms


Graphical representations:


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Molecular Formula: C12H18N2O7S

Natural Isotopic Abundance Mass: 334.3455199999998

Mono-Isotopic Molecular Masses:

  • C12N14: 334.08347192599996
  • C13N14: 346.123729982
  • C12N15: 336.07754171199997
  • C13N15: 348.11779976800005

InChI string: InChI=1S/C10H16N2O3S.C2H2O4/c1-16(13,14)12-6-4-11(5-7-12)9-10-3-2-8-15-10;3-1(4)2(5)6/h2-3,8H,4-7,9H2,1H3;(H,3,4)(H,5,6)

IUPAC: 1-(furan-2-ylmethyl)-4-methylsulfonylpiperazine; oxalic acid

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,