8-{[(1R)-1-(3,4-Dimethoxyphenyl)-2-Hydroxyethyl]Amino}-7-(2-Methoxyethyl)-1,3-Dimethyl-3,7-Dihydro-1H-Purine-2,6-Dione

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Properties Simple | Detailed

Formula C20H27N5O6
IUPAC Name 8-[[(1r)-1-(3,4-dimethoxyphenyl)-2-hydroxy-ethyl]amino]-7-(2-methoxyethyl)-1,3-dimethyl-purin-9-ium-5-ide-2,6-dione
Molecular Mass 433.458 g·mol−1
Heat of Formation -798.5 ± 16.7 kJ·mol−1
Dipole Moment 6.55 ± 1.08 D
Volume 508.77 Å 3
Surface Area 406.37 Å 2
HOMO Energy -8.53 ± 0.55 eV
LUMO Energy 2.60 ± eV
Point Group Symmetry C1
Synonyms
  • (8-(1-(3,4-dimethoxyphenyl)-2-hydroxyethyl)amino)-3,7-dihydro-7-(2-methoxyethyl)-1,3-dimethyl-1h-purine-2,6-dione
  • 1h-purine-2,6-dione, 8-((1-(3,4-dimethoxyphenyl)-2-hydroxyethyl)amino)-3,7-dihydro-7-(2-methoxyethyl)-1,3-dimethyl-, (r)-
  • 8-[[(1r)-1-(3,4-dimethoxyphenyl)-2-hydroxy-ethyl]amino]-7-(2-methoxyethyl)-1,3-dimethyl-purine-2,6-dione
  • 8-[[(1r)-1-(3,4-dimethoxyphenyl)-2-hydroxy-ethyl]amino]-7-(2-methoxyethyl)-1,3-dimethyl-xanthine
  • 8-[[(1r)-1-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione
  • mks 492
  • sdz mks 492
  • sdz mks-492
CAS Number(s)
  • 114606-56-3
InChIKey VZLFAVFWNOZVFM-ZDUSSCGKSA-N
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