(2R)-6-(3,7-Dimethyl-2,6-Dioxo-2,3,6,7-Tetrahydro-1H-Purin-1-Yl)-2-Hexanyl (2S)-3,3,3-Trifluoro-2-Methoxy-2-Phenylpropanoate

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Properties Simple | Detailed

Formula C22H33F3N4O5
IUPAC Name [(1r)-5-(3,7-dimethyl-2,6-dioxo-5,8-dihydropurin-1-yl)-1-methyl-pentyl] (e,2s)-3-ethyl-2-methoxy-2-(trifluoromethyl)pent-3-enoate
Molecular Mass 490.516 g·mol−1
Heat of Formation -1356.0 ± 16.7 kJ·mol−1
Dipole Moment 5.99 ± 1.08 D
Volume 559.28 Å 3
Surface Area 463.87 Å 2
HOMO Energy -9.07 ± 0.55 eV
LUMO Energy 2.44 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-3,3,3-trifluoro-2-methoxy-2-phenyl-propionic acid [(1r)-5-(2,6-diketo-3,7-dimethyl-purin-1-yl)-1-methyl-pentyl] ester
  • (2s)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid [(1r)-5-(3,7-dimethyl-2,6-dioxo-1-purinyl)-1-methylpentyl] ester
  • (s-(r*,s*))-1-methyl-5-(2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-1h-purin-1-yl)pentyl alpha-methoxy-alpha-(trifluoromethyl)benzeneacetate
  • [(1r)-5-(3,7-dimethyl-2,6-dioxo-purin-1-yl)-1-methyl-pentyl] (2s)-3,3,3-trifluoro-2-methoxy-2-phenyl-propanoate
  • [(2r)-6-(3,7-dimethyl-2,6-dioxo-purin-1-yl)hexan-2-yl] (2s)-3,3,3-trifluoro-2-methoxy-2-phenyl-propanoate
  • [(2r)-6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl] (2s)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
  • benzeneacetic acid, alpha-methoxy-alpha-(trifluoromethyl)-, 1-methyl-5-(2,3,6,7-tetrahydro-3,7-dimethyl-2,6-dioxo-1h-purin-1-yl)pentyl ester, (s-(r*,s*))-
  • pentoxifylline mtpa
  • pentoxifylline-alpha-methoxy-alpha-(trifluoromethyl)phenylacetate ester
CAS Number(s)
  • 130007-50-0
InChIKey UGCLXABBIBEIAJ-QRQCRPRQSA-N
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