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

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Properties Simple | Detailed

Formula C22H30N6O13P2
IUPAC Name [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(2r,3s,4r,5r)-5-(3,4-dimethylpyridin-1-ium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl phosphate
Molecular Mass 648.454 g·mol−1
Heat of Formation -2550.4 ± 16.7 kJ·mol−1
Dipole Moment 15.44 ± 1.08 D
Volume 681.0 Å 3
Surface Area 457.36 Å 2
HOMO Energy -8.81 ± 0.55 eV
LUMO Energy -1.90 ± eV
Point Group Symmetry C1
Synonyms
  • 3,4-dimethylpyridine adenine dinucleotide
  • 3,4-dmpad
  • [[(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl] [(2r,3s,4r,5r)-5-(3,4-dimethyl-1-pyridin-1-iumyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl phosphate
  • [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] [(2r,3s,4r,5r)-5-(3,4-dimethylpyridin-1-ium-1-yl)-3,4-dihydroxy-oxolan-2-yl]methyl phosphate
  • [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2r,3s,4r,5r)-5-(3,4-dimethylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
  • adenosine 5'-(trihydrogen diphosphate), 5'-5'-ester with 3,4-dimethyl-1-beta-d-ribofuranosylpyridinium hydroxide, inner salt
CAS Number(s)
  • 102686-21-5
InChIKey NDJMRNDYWSNOQN-RBEMOOQDSA-N
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