BMRB

Biological Magnetic Resonance Data Bank


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

6-(azetidin-1-yl)-7H-purine

6-(azetidin-1-yl)-7H-purine bmse011127 - Data

NMR Quality Control Of Fragment Libraries For Screening synonyms

Wikipedia:

Graphical representations:

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Molecular Formula: C8H9N5

Natural Isotopic Abundance Mass: 175.1905599999999

Mono-Isotopic Molecular Masses:

  • C12N14: 175.085795313
  • C13N14: 183.11263401700003
  • C12N15: 180.07096977800003
  • C13N15: 188.09780848200006

InChI string: InChI=1S/C8H9N5/c1-2-13(3-1)8-6-7(10-4-9-6)11-5-12-8/h4-5H,1-3H2,(H,9,10,11,12)

wwPDB CCD: K1D

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, https://www.nature.com/articles/sdata201773)