10-[(2S,3S,4R)-5-{[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-Amino-9H-Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methoxy}(Hydroxy)Phosphoryl]Oxy}(Hydroxy)Phosphoryl]Oxy}-2,3,4-Trihydroxypentyl]-8-(Dimethylamino)-7-Methyl-2,4-Dioxo-1,2,3,4-Tetrahydrobenzo[G]Pteridin-10-Ium

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Properties Simple | Detailed

Formula C28H17N10O15P2
IUPAC Name (e)-[(2z)-4-[5-[[(2s)-5-[(5e)-4-cyano-5-cyanoimino-2h-imidazol-1-yl]-3,4-dioxo-tetrahydrofuran-2-yl]methoxy-phosphooxy-phosphoryl]oxy-2,3,4,5-tetraoxo-pentyl]-2-(methylidyneammoniomethylene)-1,6-dihydrocyclopropa[f]quinoxalin-5-ylidene]-(oxomethyleneammoniocarbonyl)ammonium
Molecular Mass 795.440 g·mol−1
Heat of Formation 752.8 ± 16.7 kJ·mol−1
Dipole Moment 12.71 ± 1.08 D
Volume 788.8 Å 3
Surface Area 636.09 Å 2
HOMO Energy -8.57 ± 0.55 eV
LUMO Energy -3.92 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl [[(2r,3s,4s)-5-(8-dimethylamino-7-methyl-2,4-dioxo-1h-benzo[g]pteridin-10-ium-10-yl)-2,3,4-trihydroxypentoxy]-hydroxyphosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2r,3s,4s)-5-(8-dimethylamino-7-methyl-2,4-dioxo-1h-benzo[g]pteridin-10-ium-10-yl)-2,3,4-trihydroxy-pentoxy]-hydroxy-phosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [[(2r,3s,4s)-5-(8-dimethylamino-2,4-diketo-7-methyl-1h-benzo[g]pteridin-10-ium-10-yl)-2,3,4-trihydroxy-pentoxy]-hydroxy-phosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [[(2r,3s,4s)-5-(8-dimethylamino-7-methyl-2,4-dioxo-1h-benzo[g]pteridin-10-ium-10-yl)-2,3,4-trihydroxy-pentoxy]-hydroxy-phosphoryl] hydrogen phosphate
InChIKey MHLHGXADKUHZGN-MZWSMYJRSA-O
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