[(2R,3S,4R,5R)-5-(3-Aminopyridin-1-Ium-1-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl [[(2R,3S,4R,5R)-3,4-Dihydroxy-5-Imidazo[2,1-F]Purin-3-Yl-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl] Phosphate

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Properties Simple | Detailed

Formula C22H31N7O13P2
IUPAC Name [[(2r,3s,4r,5r)-5-(7,8-dihydroimidazo[2,1-f]purine-7,8-diylium-3-yl)-3,4-dioxido-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [(2r,3s,4r,5r)-5-(5-λ1-azanyl-3,6-dihydro-2h-pyridine-2,6-diylium-3-id-1-yl)-3,4-dioxido-tetrahydrofuran-2-yl]methyl phosphate
Molecular Mass 663.468 g·mol−1
Heat of Formation -2236.8 ± 16.7 kJ·mol−1
Dipole Moment 23.91 ± 1.08 D
Volume 680.1 Å 3
Surface Area 535.99 Å 2
HOMO Energy -8.58 ± 0.55 eV
LUMO Energy -2.78 ± eV
Point Group Symmetry C1
Synonyms
  • 3-aeadt
  • 3-aminopyridine 1,n(6)-ethenoadenine dinucleotide
  • [(2r,3s,4r,5r)-5-(3-amino-1-pyridin-1-iumyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl [[(2r,3s,4r,5r)-3,4-dihydroxy-5-(3-imidazo[2,1-f]purinyl)-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl] phosphate
  • [(2r,3s,4r,5r)-5-(3-aminopyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2r,3s,4r,5r)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yl-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphate
  • [(2r,3s,4r,5r)-5-(3-aminopyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2r,3s,4r,5r)-3,4-dihydroxy-5-imidazo[2,1-f]purin-3-yloxolan-2-yl]methoxy-hydroxyphosphoryl] phosphate
  • pyridinium, 3- amino-1-(5-o-(hydroxy(phosphonooxy)phosphinyl)-beta-d-ribofuranosyl)-, hydroxide, inner salt, 5'-5'-ester with 3-beta-d-ribofuranosyl-3h-imidazo(2,1-i)purine
CAS Number(s)
  • 82773-63-5
InChIKey JVELNHZMYGAELO-RBEMOOQDSA-N
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