BMRB

Biological Magnetic Resonance Data Bank


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

1-methyl-N-(3-methylphenyl)pyrazolo[4,5-e]pyrimidin-4-amine

NMR Quality Control Of Fragment Libraries For Screening synonyms

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Graphical representations:

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Molecular Formula: C13H13N5

Natural Isotopic Abundance Mass: 239.27581999999984

Mono-Isotopic Molecular Masses:

  • C12N14: 239.117095441
  • C13N14: 252.16070833500007
  • C12N15: 244.10226990600003
  • C13N15: 257.14588280000015

InChI string: InChI=1S/C13H13N5/c1-9-4-3-5-10(6-9)17-12-11-7-16-18(2)13(11)15-8-14-12/h3-8H,1-2H3,(H,14,15,17)

IUPAC: 1-methyl-N-(3-methylphenyl)pyrazolo[4,5-e]pyrimidin-4-amine

wwPDB CCD: JJM

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)