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

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Properties Simple | Detailed

Formula C22H33N7O14P2
IUPAC Name [[(2r,3r)-2-[(3-λ1-azanylcarbonyl-5-methyl-2,6-dihydropyridine-2,6-diylium-1-yl)methoxy]-3-oxido-4-oxo-butoxy]-oxido-phosphoryl] [(2r,3s,4r,5r)-5-(6-λ1-azanylpurin-9-yl)-3,4-dioxido-tetrahydrofuran-2-yl]methyl phosphate
Molecular Mass 681.483 g·mol−1
Heat of Formation -2621.6 ± 16.7 kJ·mol−1
Dipole Moment 5.54 ± 1.08 D
Volume 709.68 Å 3
Surface Area 566.77 Å 2
HOMO Energy -7.57 ± 0.55 eV
LUMO Energy -1.33 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,3r,4s,5r)-2-(3-aminocarbonyl-5-methyl-pyridin-1-ium-1-yl)-5-[[[[(2r,3s,4r,5r)-5-(6-aminopurin-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-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamoyl-5-methyl-1-pyridin-1-iumyl)-4-hydroxy-3-tetrahydrofuranolate
  • (2r,3r,4s,5r)-5-[[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-2-(3-carbamoyl-5-methyl-pyridin-1-ium-1-yl)-4-hydroxy-tetrahydrofuran-3-olate
  • (2r,3r,4s,5r)-5-[[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamoyl-5-methylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate
  • 5-methyl-nad
  • 5-methylnicotinamide-adenine dinucleotide
  • adenosine 5'-(trihydrogen diphosphate), 5'-5'-ester with 3-(aminocarbonyl)-5-methyl-1-beta-d-ribofuranosylpyridinium hydroxide, inner salt
CAS Number(s)
  • 56541-76-5
InChIKey RJSCGLJSQBHFOX-SWOWCTPLSA-N
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