[(2R,3S,4R,5R)-5-(6-Amino-9H-Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methyl (2S,3R,4S,5S,6R)-6-[(1S)-1,2-Dihydroxyethyl]-3-Fluoro-4,5-Dihydroxytetrahydro-2H-Pyran-2-Yl Dihydrogen Diphosphate (Non-Preferred Name)

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Properties Simple | Detailed

Formula C17H26FN5O15P2
IUPAC Name [[(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2s,3r,4s,5s,6r)-6-[(1s)-1,2-dihydroxyethyl]-3-fluoro-4,5-dihydroxy-tetrahydropyran-2-yl] hydrogen phosphate
Molecular Mass 621.359 g·mol−1
Heat of Formation -3346.1 ± 16.7 kJ·mol−1
Dipole Moment 6.12 ± 1.08 D
Volume 617.01 Å 3
Surface Area 445.68 Å 2
HOMO Energy -9.43 ± 0.55 eV
LUMO Energy -1.45 ± eV
Point Group Symmetry C1
Synonyms
  • [[(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl] [(2s,3r,4s,5s,6r)-6-[(1s)-1,2-dihydroxyethyl]-3-fluoro-4,5-dihydroxy-2-tetrahydropyranyl] hydrogen phosphate
  • [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2s,3r,4s,5s,6r)-6-[(1s)-1,2-dihydroxyethyl]-3-fluoro-4,5-dihydroxy-oxan-2-yl] hydrogen phosphate
  • [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2s,3r,4s,5s,6r)-6-[(1s)-1,2-dihydroxyethyl]-3-fluoro-4,5-dihydroxy-tetrahydropyran-2-yl] hydrogen phosphate
  • afh
InChIKey SUPCMUQXGKOKIM-FJBXLJLUSA-N
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