[[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl] [(2R,3S,4R,5R)-5-[3-Carbamoyl-4-(Pyridine-4-Carbonyl)Pyridin-1-Ium-1-Yl]-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl Phosphate

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Properties Simple | Detailed

Formula C27H30N8O15P2
IUPAC Name [[(2r,3s,4r,5r)-5-(6-amino-8h-purin-9-ium-8-ylium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2r,3s,4r,5r)-5-[3-carbamoyl-4-(pyridine-4-carbonyl)pyridin-1-ium-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate
Molecular Mass 768.519 g·mol−1
Heat of Formation 865.0 ± 16.7 kJ·mol−1
Dipole Moment 17.47 ± 1.08 D
Volume 700.61 Å 3
Surface Area 570.04 Å 2
HOMO Energy -8.59 ± 0.55 eV
LUMO Energy -3.83 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3s,4r,5r)-5-(3-aminocarbonyl-4-pyridin-4-ylcarbonyl-pyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphate
  • [[(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl] [(2r,3s,4r,5r)-5-[3-carbamoyl-4-[oxo-(4-pyridyl)methyl]-1-pyridin-1-iumyl]-3,4-dihydroxy-2-tetrahydrofuranyl]methyl phosphate
  • isonicotinic-acetyl-nicotinamide-adenine dinucleotide
InChIKey SURAWYIAXPVHGO-XDBKRARRSA-N
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