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

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Properties Simple | Detailed

Formula C22H17N6O17P3
IUPAC Name [(2r,3s,4r,5r)-5-(3-acetylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2r,3r,4r,5r)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate
Molecular Mass 730.322 g·mol−1
Heat of Formation -3328.9 ± 16.7 kJ·mol−1
Dipole Moment 26.62 ± 1.08 D
Volume 747.83 Å 3
Surface Area 623.07 Å 2
HOMO Energy -8.33 ± 0.55 eV
LUMO Energy -3.50 ± eV
Point Group Symmetry C1
Synonyms
  • 3-acetylpyridine-adenine dinucleotide phosphate
  • 3-acetylpyridine-nadp
  • [(2r,3s,4r,5r)-5-(3-acetyl-1-pyridin-1-iumyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl [[(2r,3r,4r,5r)-5-(6-amino-9-purinyl)-3-hydroxy-4-phosphonooxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl] phosphate
  • [[(2r,3r,4r,5r)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2r,3s,4r,5r)-5-(3-ethanoylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphate
CAS Number(s)
  • 341-67-3
InChIKey CWZSJEPJRFQEBR-RBEMOOQDSA-N
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