6-{[(2S,6S)-6-(1,3-Dimethyl-2,6-Dioxo-1,2,3,6-Tetrahydro-9H-Purin-9-Yl)-5-Oxo-5,6-Dihydro-2H-Pyran-2-Yl]Methoxy}Hexanoic Acid

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Properties Simple | Detailed

Formula C19H24N4O7
IUPAC Name 6-[[(2s,6s)-6-(1,3-dimethyl-2,6-dioxo-purin-9-yl)-5-oxo-2h-pyran-2-yl]methoxy]hexanoic acid
Molecular Mass 420.416 g·mol−1
Heat of Formation -986.2 ± 16.7 kJ·mol−1
Dipole Moment 9.27 ± 1.08 D
Volume 478.23 Å 3
Surface Area 420.93 Å 2
HOMO Energy -9.04 ± 0.55 eV
LUMO Energy 1.73 ± eV
Point Group Symmetry C1
Synonyms
  • 6-((5,6-dihydro-5-oxo-6-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-9h-purin-9-yl)-2h-pyran-2-yl)methoxy)hexanoic acid (2s-cis)-
  • 6-[[(2s,6s)-6-(1,3-dimethyl-2,6-dioxo-9-purinyl)-5-oxo-2h-pyran-2-yl]methoxy]hexanoic acid
  • 6-[[(2s,6s)-6-(1,3-dimethyl-2,6-dioxo-purin-9-yl)-5-oxo-2h-pyran-2-yl]methoxy]hexanoic acid
  • 6-[[(2s,6s)-6-(1,3-dimethyl-2,6-dioxopurin-9-yl)-5-oxo-2h-pyran-2-yl]methoxy]hexanoic acid
  • 6-[[(2s,6s)-6-(2,6-diketo-1,3-dimethyl-purin-9-yl)-5-keto-2h-pyran-2-yl]methoxy]hexanoic acid
  • 7-(6-o-(5-carboxypentyl)-3,4-dideoxyhex-3-enopyranosyl-2-ulose)theophylline
  • hexanoic acid, 6-((5,6-dihydro-5-oxo-6-(1,2,3,6-tetrahydro-1,3-dimethyl-2,6-dioxo-9h-purin-9-yl)-2h-pyran-2-yl)methoxy)-, (2s-cis)-
CAS Number(s)
  • 107838-94-8
InChIKey BBNUVZSDGRQNJJ-SGTLLEGYSA-N
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