(2R,3R,4R,5R)-4-{[{[{[(2R,3S,4R,5R)-5-(6-Amino-9H-Purin-9-Yl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methoxy}(Hydroxy)Phosphoryl]Oxy}(Hydroxy)Phosphoryl]Oxy}-2-(3-Azido-1-Pyridiniumyl)-5-(Hydroxymethyl)Tetrahydro-3-Furanolate

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Properties Simple | Detailed

Formula C20H17N9O13P2
IUPAC Name (2r,3r,4s,5r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(3-azidopyridin-1-ium-1-yl)-5-(hydroxymethyl)oxolan-3-olate
Molecular Mass 653.349 g·mol−1
Heat of Formation -2092.5 ± 16.7 kJ·mol−1
Dipole Moment 2.88 ± 1.08 D
Volume 679.14 Å 3
Surface Area 553.42 Å 2
HOMO Energy -7.96 ± 0.55 eV
LUMO Energy -1.59 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,3r,4s,5r)-4-[[[(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-(3-azido-1-pyridin-1-iumyl)-5-(hydroxymethyl)-3-tetrahydrofuranolate
  • (2r,3r,4s,5r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-(3-azidopyridin-1-ium-1-yl)-5-(hydroxymethyl)oxolan-3-olate
  • (2r,3r,4s,5r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-(3-azidopyridin-1-ium-1-yl)-5-(hydroxymethyl)tetrahydrofuran-3-olate
  • (2r,3r,4s,5r)-4-[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-2-(3-azidopyridin-1-ium-1-yl)-5-methylol-tetrahydrofuran-3-olate
  • 3-azidopyridine-adenine dinucleotide
  • adenosine 5'-(trihydrogen diphosphate), 5-5'-ester with 3-azido-1-beta-d-ribofuranosylpyridinium hydroxide, inner salt
CAS Number(s)
  • 50695-15-3
InChIKey MZCCDFKWCAZTHE-HISDBWNOSA-N
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