[(2R,3S,4R,5R)-5-(3-Carbamoylpyridin-1-Ium-1-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl [Hydroxy-[[(2R,3R,4R,5R)-3-Hydroxy-5-(6-Oxo-3H-Purin-9-Yl)-4-Phosphonooxy-Tetrahydrofuran-2-Yl]Methoxy]Phosphoryl] Phosphate

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Properties Simple | Detailed

Formula C21H27N6O18P3
IUPAC Name [(2r,3s,4r,5r)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [hydroxy-[[(2r,3r,4r,5r)-3-hydroxy-5-(6-hydroxy-8h-purin-9-ium-8-ylium-9-yl)-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy]phosphoryl] phosphate
Molecular Mass 744.390 g·mol−1
Heat of Formation -3702.0 ± 16.7 kJ·mol−1
Dipole Moment 8.59 ± 1.08 D
Volume 706.28 Å 3
Surface Area 463.03 Å 2
HOMO Energy -9.01 ± 0.55 eV
LUMO Energy -2.03 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3s,4r,5r)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [hydroxy-[[(2r,3r,4r,5r)-3-hydroxy-5-(6-oxo-3h-purin-9-yl)-4-phosphonooxy-oxolan-2-yl]methoxy]phosphoryl] phosphate
  • [(2r,3s,4r,5r)-5-(3-carbamoyl-1-pyridin-1-iumyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl [hydroxy-[[(2r,3r,4r,5r)-3-hydroxy-5-(6-oxo-3h-purin-9-yl)-4-phosphonooxy-2-tetrahydrofuranyl]methoxy]phosphoryl] phosphate
  • [(2r,3s,4r,5r)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [hydroxy-[[(2r,3r,4r,5r)-3-hydroxy-5-(6-keto-3h-purin-9-yl)-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy]phosphoryl] phosphate
  • ndo
  • nicotinamide-(6-deamino-6-hydroxy-adenine)-dinucleotide phosphate
InChIKey WKSUSMNNBQFESD-NNYOXOHSSA-N
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