[(2R,3S,4R,5R)-5-[3-(Aminomethyl)Pyridin-1-Ium-1-Yl]-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methyl [[(2R,3S,4R,5R)-5-(6-Aminopurin-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl] Phosphate

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Properties Simple | Detailed

Formula C21H30N7O13P2+
IUPAC Name [(2r,3s,4r,5r)-5-[3-(aminomethyl)pyridin-1-ium-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [[(2r,3s,4r,5r)-5-(6-amino-8h-purin-9-ium-8-ylium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphate
Molecular Mass 650.450 g·mol−1
Heat of Formation -2399.9 ± 16.7 kJ·mol−1
Dipole Moment 20.93 ± 1.08 D
Volume 670.24 Å 3
Surface Area 539.85 Å 2
HOMO Energy -8.58 ± 0.55 eV
LUMO Energy -2.76 ± eV
Point Group Symmetry C1
Synonyms
  • 3-aminomethyl-pyridinium-adenine-dinucleotide
  • [(2r,3s,4r,5r)-5-[3-(aminomethyl)-1-pyridin-1-iumyl]-3,4-dihydroxy-2-tetrahydrofuranyl]methyl [[(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl] phosphate
  • [(2r,3s,4r,5r)-5-[3-(aminomethyl)pyridin-1-ium-1-yl]-3,4-dihydroxy-oxolan-2-yl]methyl [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] phosphate
InChIKey HMCRLFVYYFBZEZ-PLEFRAQWSA-N
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