[[(2R,3R,4R,5R)-5-(6-Amino-8-Bromo-Purin-9-Yl)-3-Hydroxy-4-Phosphonooxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl] [(2R,3S,4R,5R)-5-(3-Carbamoylpyridin-1-Ium-1-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl Phosphate

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Properties Simple | Detailed

Formula C21H27BrN7O17P3
IUPAC Name [[(2r,3r,4r,5r)-5-(6-amino-8-bromo-purin-9-yl)-3-hydroxy-4-phosphonooxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2r,3s,4r,5r)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate
Molecular Mass 822.301 g·mol−1
Heat of Formation -3513.8 ± 16.7 kJ·mol−1
Dipole Moment 17.98 ± 1.08 D
Volume 763.72 Å 3
Surface Area 496.9 Å 2
HOMO Energy -8.68 ± 0.55 eV
LUMO Energy -2.01 ± eV
Point Group Symmetry C1
Synonyms
  • [[(2r,3r,4r,5r)-5-(6-amino-8-bromo-9-purinyl)-3-hydroxy-4-phosphonooxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl] [(2r,3s,4r,5r)-5-(3-carbamoyl-1-pyridin-1-iumyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl phosphate
  • [[(2r,3r,4r,5r)-5-(6-amino-8-bromo-purin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2r,3s,4r,5r)-5-(3-aminocarbonylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphate
  • nbp
  • nicotinamide 8-bromo-adenine dinucleotide phosphate
InChIKey MDKMTCCUJSRQGW-NAJQWHGHSA-N
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Elements C H O N P Br