(2S,3R,4R,5R)-5-({[(R)-{[(S)-{[(2R,3S,4R,5R)-5-(6-Amino-9H-Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methoxy}(Hydroxy)Phosphoryl]Oxy}(Hydroxy)Phosphoryl]Oxy}Methyl)-2,4-Dihydroxytetrahydro-3-Furanyl Acetate

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Formula C17H25N5O15P2
IUPAC Name [(2s,3r,4r,5r)-5-[[[[(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-2,4-dihydroxy-tetrahydrofuran-3-yl] acetate
Molecular Mass 601.352 g·mol−1
Heat of Formation -3104.1 ± 16.7 kJ·mol−1
Dipole Moment 9.91 ± 1.08 D
Volume 592.71 Å 3
Surface Area 456.1 Å 2
HOMO Energy -9.16 ± 0.55 eV
LUMO Energy -1.18 ± eV
Point Group Symmetry C1
Synonyms
  • [(2s,3r,4r,5r)-5-[[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-2,4-dihydroxy-oxolan-3-yl] ethanoate
  • [(2s,3r,4r,5r)-5-[[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-2,4-dihydroxy-tetrahydrofuran-3-yl] acetate
  • acetic acid [(2s,3r,4r,5r)-5-[[[[(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxy-3-tetrahydrofuranyl] ester
  • acetic acid [(2s,3r,4r,5r)-5-[[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-2,4-dihydroxy-tetrahydrofuran-3-yl] ester
InChIKey BFNOPXRXIQJDHO-DLFWLGJNSA-N
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