(2S,3S,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-1-Pyridiniumyl)-4-Hydroxytetrahydro-3-Furanolate

Molecule SVG Image

Properties Simple | Detailed

Formula C21H27N7O14P2
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-λ1-azanylpurin-9-yl)-3,4-dioxido-tetrahydrofuran-2-yl]methyl phosphate
Molecular Mass 663.425 g·mol−1
Heat of Formation -2559.3 ± 16.7 kJ·mol−1
Dipole Moment 7.25 ± 1.08 D
Volume 685.35 Å 3
Surface Area 469.01 Å 2
HOMO Energy -7.82 ± 0.55 eV
LUMO Energy -1.29 ± eV
Point Group Symmetry C1
Synonyms
  • (2s,3s,4s,5r)-2-(3-aminocarbonylpyridin-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
  • (2s,3s,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-1-pyridin-1-iumyl)-4-hydroxy-3-tetrahydrofuranolate
  • (2s,3s,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-carbamoylpyridin-1-ium-1-yl)-4-hydroxy-tetrahydrofuran-3-olate
  • (2s,3s,4s,5r)-5-[[[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxyoxolan-3-olate
  • alpha-naad
  • nicotinamide arabinoside adenine dinucleotide
CAS Number(s)
  • 108646-17-9
InChIKey VOXRVZMOBSLKFE-DUYCQTTQSA-N
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