(2R,3R,4R,5R)-5-({[{[{[(2S,4R,5R)-5-(6-Amino-9H-Purin-9-Yl)-4-Hydroxytetrahydro-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 C21H27N7O13P2
IUPAC Name (2r,3r,4s,5r)-5-[[[[(2s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxy-tetrahydrofuran-3-olate
Molecular Mass 647.426 g·mol−1
Heat of Formation -2434.8 ± 16.7 kJ·mol−1
Dipole Moment 3.44 ± 1.08 D
Volume 672.09 Å 3
Surface Area 459.05 Å 2
HOMO Energy -7.71 ± 0.55 eV
LUMO Energy -1.59 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,3r,4s,5r)-2-(3-aminocarbonylpyridin-1-ium-1-yl)-5-[[[[(2s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-3-olate
  • (2r,3r,4s,5r)-5-[[[[(2s,4r,5r)-5-(6-amino-9-purinyl)-4-hydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2-(3-carbamoyl-1-pyridin-1-iumyl)-4-hydroxy-3-tetrahydrofuranolate
  • (2r,3r,4s,5r)-5-[[[[(2s,4r,5r)-5-(6-aminopurin-9-yl)-4-hydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-2-(3-carbamoylpyridin-1-ium-1-yl)-4-hydroxy-tetrahydrofuran-3-olate
  • 3'-deoxy nad
  • 3'-deoxynicotinamide adenine dinucleotide
  • adenosine 5'-(trihydrogen diphosphate), 3'-deoxy-, 5'-5'-ester with 3-(aminocarbonyl)-1-beta-d-ribofuranosylpyridinium hydroxide, inner salt
CAS Number(s)
  • 60902-13-8
InChIKey KZWAMALCNOMYNA-IYNGMOOJSA-N
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