Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Pentoxifylline synonyms

Agapurin; BL 191; BL-191; BL191; Oxpentifylline; Pentoxifylline; Pentoxil; Torental; Trental


Graphical representations:

Pentoxifylline image

View large 3D structure

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


PubChem Substance (SID):   n/a
PubChem Compound (CID):   4740
KEGG: Compound ID   n/a
CAS Registry IDs:   n/a
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   BMRB Ligand Expo PNX

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: 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,