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

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Properties Simple | Detailed

Formula C23H32N8O14P2
IUPAC Name [[(2r,3r)-2-[(5-λ1-azanylcarbonyl-3,6-dihydro-2h-pyridine-2,6-diylium-3-id-1-yl)methoxy]-3-oxido-4-oxo-butoxy]-oxido-phosphoryl] [(2r,3s,4r,5r)-5-[6-(2-λ1-azanylethylazanidyl)purin-9-yl]-3,4-dioxido-tetrahydrofuran-2-yl]methyl phosphate
Molecular Mass 706.493 g·mol−1
Heat of Formation -2576.6 ± 16.7 kJ·mol−1
Dipole Moment 6.98 ± 1.08 D
Volume 759.29 Å 3
Surface Area 516.59 Å 2
HOMO Energy -7.96 ± 0.55 eV
LUMO Energy -1.66 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,3r,4s,5r)-2-(3-aminocarbonylpyridin-1-ium-1-yl)-5-[[[[(2r,3s,4r,5r)-5-[6-(2-aminoethylamino)purin-9-yl]-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-3-olate
  • (2r,3r,4s,5r)-5-[[[[(2r,3s,4r,5r)-5-[6-(2-aminoethylamino)-9-purinyl]-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamoyl-1-pyridin-1-iumyl)-4-hydroxy-3-tetrahydrofuranolate
  • (2r,3r,4s,5r)-5-[[[[(2r,3s,4r,5r)-5-[6-(2-aminoethylamino)purin-9-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxy-tetrahydrofuran-3-olate
  • (2r,3r,4s,5r)-5-[[[[(2r,3s,4r,5r)-5-[6-(2-aminoethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate
  • adenosine-5'-(trihydrogen diphosphate), n-(2-aminoethyl)-, 5'-5'-ester with 3-(aminocarbonyl)-1-beta-d-ribofuranosylpyridinium hydroxide, inner salt
  • nicotinamide-6(2-aminoethylamino)purine dinucleotide
CAS Number(s)
  • 59587-50-7
InChIKey SPEHZVWWLGJQLD-BSLNIGMPSA-N
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