[(2R,3R,4R,5R)-2-(6-Aminopurin-9-Yl)-4-Hydroxy-5-[(Hydroxy-Phosphonooxy-Phosphoryl)Oxymethyl]Tetrahydrofuran-3-Yl] [(2R,3S,4R,5R)-5-(3-Aminopyridin-1-Ium-1-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl Hydrogen Phosphate

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Properties Simple | Detailed

Formula C20H18N7O16P3
IUPAC Name [5-[(5e)-4-cyano-5-cyanoimino-2h-imidazol-1-yl]-4-[[5-(cyanomethylamino)-3,4-dioxo-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-3-oxo-2-furyl]methyl (3-oxo-1,2,3λ5-dioxaphosphiran-3-yl) phosphate; prop-1-yne
Molecular Mass 705.316 g·mol−1
Heat of Formation -654.4 ± 16.7 kJ·mol−1
Dipole Moment 4.81 ± 1.08 D
Volume 621.67 Å 3
Surface Area 454.39 Å 2
HOMO Energy -9.49 ± 0.55 eV
LUMO Energy -3.27 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3r,4r,5r)-2-(6-amino-9-purinyl)-4-hydroxy-5-[(hydroxy-phosphonooxyphosphoryl)oxymethyl]-3-tetrahydrofuranyl] [(2r,3s,4r,5r)-5-(3-amino-1-pyridin-1-iumyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl hydrogen phosphate
  • [(2r,3r,4r,5r)-2-(6-aminopurin-9-yl)-4-hydroxy-5-[(hydroxy-phosphonooxy-phosphoryl)oxymethyl]oxolan-3-yl] [(2r,3s,4r,5r)-5-(3-aminopyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl hydrogen phosphate
InChIKey GFNFGUMNZZTPAR-HISDBWNOSA-O
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