Biological Magnetic Resonance Data Bank

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


Pentoxifylline synonyms


Graphical representations:


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Molecular Formula: C13H18N4O3

Natural Isotopic Abundance Mass: 278.30702

Mono-Isotopic Molecular Masses:

  • C12N14: 278.137890456
  • C13N14: 291.18150335
  • C12N15: 282.126030028
  • C13N15: 295.169642922

InChI string: InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3

IUPAC: 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione

BMRB Ligand Expo: PNX
PubChem Compound (CID): 4740

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,