(2S,3S,4R,5R)-5-[6-Amino-2-(1-Hexyn-1-Yl)-9H-Purin-9-Yl]-N-Ethyl-3,4-Dihydroxytetrahydro-2-Furancarboxamide

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Properties Simple | Detailed

Formula C18H24N6O4
IUPAC Name (2s,3s,4r,5r)-5-(6-amino-2-hex-1-ynyl-purine-1,3,7-triium-9-yl)-n-ethyl-3,4-dihydroxy-tetrahydrofuran-2-carboxamide
Molecular Mass 388.421 g·mol−1
Heat of Formation -329.6 ± 16.7 kJ·mol−1
Dipole Moment 4.17 ± 1.08 D
Volume 456.39 Å 3
Surface Area 410.01 Å 2
HOMO Energy -9.02 ± 0.55 eV
LUMO Energy -1.12 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4r,5r)-5-(6-amino-2-hex-1-ynyl-9-purinyl)-n-ethyl-3,4-dihydroxy-2-tetrahydrofurancarboxamide
  • (2s,3s,4r,5r)-5-(6-amino-2-hex-1-ynyl-purin-9-yl)-n-ethyl-3,4-dihydroxy-oxolane-2-carboxamide
  • (2s,3s,4r,5r)-5-(6-amino-2-hex-1-ynyl-purin-9-yl)-n-ethyl-3,4-dihydroxy-tetrahydrofuran-2-carboxamide
  • (2s,3s,4r,5r)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-n-ethyl-3,4-dihydroxyoxolane-2-carboxamide
  • 2-hexynyl-5'-n-ethylcarboxamidoadenosine
  • 2-hexynyl-neca
  • 2-hexynyladenosine-5'-n-ethylcarboxamide
  • beta-d-ribosuranuronamide, 1-(6-amino-2-(1-hexynyl)-9h-purin-9-yl)-1-deoxy-n-ethyl-
  • heneca
  • pdsp1_000292
  • pdsp1_000974
  • pdsp1_001061
  • pdsp2_000291
  • pdsp2_000958
  • pdsp2_001045
CAS Number(s)
  • 141018-30-6
InChIKey FDEACFAXFCKCHZ-MOROJQBDSA-N
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