5-[2-(3-Buten-1-Yloxy)-5-(1-Hydroxyvinyl)-3-Pyridinyl]-3-Ethyl-2-(1-Ethyl-3-Azetidinyl)-7-Oxo-4,7-Dihydro-1H-Pyrazolo[4,3-D]Pyrimidin-2-Ium

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Properties Simple | Detailed

Formula C23H29N6O3+
IUPAC Name 5-[2-but-3-enoxy-5-(1-hydroxyethenyl)pyridin-3-yl]-3-ethyl-2-(1-ethylazetidin-3-yl)-1,4-dihydropyrazolo[3,4-e]pyrimidin-2-ium-7-one
Molecular Mass 437.515 g·mol−1
Heat of Formation 3562.0 ± 16.7 kJ·mol−1
Dipole Moment 13.99 ± 1.08 D
Volume 437.13 Å 3
Surface Area 384.68 Å 2
HOMO Energy -8.61 ± 0.55 eV
LUMO Energy -3.83 ± eV
Point Group Symmetry C1
Synonyms
  • 5-(5-acetyl-2-butoxy-3-pyridinyl)-3-ethyl-2-(1-ethyl-3-azetidinyl)-2,6-dihydro-7h-pyrazolo (4,3-d) pyrimidin-7-one
  • 5-[2-(but-3-en-1-yloxy)-5-(1-hydroxyvinyl)pyridin-3-yl]-3-ethyl-2-(1-ethylazetidin-3-yl)-1,2,6,7a-tetrahydro-7h-pyrazolo[4,3-d]pyrimidin-7-one
  • 5-[2-but-3-enoxy-5-(1-hydroxyvinyl)-3-pyridyl]-3-ethyl-2-(1-ethyl-3-azetidinyl)-1,4-dihydropyrazolo[3,4-e]pyrimidin-2-ium-7-one
  • 5-[2-but-3-enoxy-5-(1-hydroxyvinyl)-3-pyridyl]-3-ethyl-2-(1-ethylazetidin-3-yl)-1,4-dihydropyrazolo[3,4-e]pyrimidin-2-ium-7-one
InChIKey XQNNCUVRTZCFFZ-UHFFFAOYSA-O
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