[(2R,3R,4R,5R)-2-(6-Aminopurin-9-Yl)-5-[[[[(2R,3S,4R,5R)-5-(3-Carbamoylpyridin-1-Ium-1-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Oxido-Phosphoryl]Oxy-Oxido-Phosphoryl]Oxymethyl]-4-Hydroxy-Tetrahydrofuran-3-Yl] Phosphate

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Properties Simple | Detailed

Formula C21H25N7O17P3---
IUPAC Name [(2r,3r,4r,5r)-2-(6-aminopurin-9-yl)-5-[[[[(2r,3s,4r,5r)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate
Molecular Mass 740.381 g·mol−1
Heat of Formation -750.7 ± 16.7 kJ·mol−1
Dipole Moment 5.50 ± 1.08 D
Volume 671.32 Å 3
Surface Area 539.95 Å 2
HOMO Energy -8.81 ± 0.55 eV
LUMO Energy -3.83 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3r,4r,5r)-2-(6-amino-9-purinyl)-5-[[[[(2r,3s,4r,5r)-5-(3-carbamoyl-1-pyridin-1-iumyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxy-3-tetrahydrofuranyl] phosphate
  • [(2r,3r,4r,5r)-5-[[[[(2r,3s,4r,5r)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]-2-(6-aminopurin-9-yl)-4-hydroxy-oxolan-3-yl] phosphate
  • nicotinamide-adenine dinucleotide phosphate
InChIKey XJLXINKUBYWONI-NNYOXOHSSA-K
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