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

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Properties Simple | Detailed

Formula C21H31N6O18P3
IUPAC Name 1-[5-[[[[(2r,3r,4r,5r)-5-(6-λ1-azanylpurin-9-yl)-3-oxido-4-phosphonatooxy-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl]oxy-oxido-phosphoryl]oxymethyl]-3,4-dioxido-tetrahydrofuran-2,3,4,5-tetraid-2-yl]-3,6-dihydro-2h-pyridine-2,6-diylium-3-ide-5-carboxylate
Molecular Mass 748.422 g·mol−1
Heat of Formation -3519.5 ± 16.7 kJ·mol−1
Dipole Moment 25.43 ± 1.08 D
Volume 735.87 Å 3
Surface Area 609.0 Å 2
HOMO Energy -8.34 ± 0.55 eV
LUMO Energy -3.55 ± eV
Point Group Symmetry C1
Synonyms
  • [[(2r,3r,4r,5r)-5-(6-amino-9-purinyl)-3-hydroxy-4-phosphonooxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl] [(2r,3s,4r,5r)-5-(3-carboxy-1-pyridin-1-iumyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl 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-carboxypyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphate
  • [[(2r,3r,4r,5r)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2r,3s,4r,5r)-5-(3-carboxypyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
  • adenosine 5'-(trihydrogendiphosphate), 2'-(dihydrogen phosphate), 5'-5'-ester with 3-carboxy-1-beta-d-ribofuranosylpyridinium hydroxide, inner salt
  • naadp
  • nicotinate adenine dinucleotide phosphate
  • nicotinic acid adenine dinucleotide phosphate
CAS Number(s)
  • 5502-96-5
InChIKey QOTXBMGJKFVZRD-HISDBWNOSA-N
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