5'-O-[{[({[(4-Formyl-5-Hydroxy-6-Methyl-3-Pyridinyl)Methoxy](Hydroxy)Phosphoryl}Oxy)(Hydroxy)Phosphoryl]Oxy}(Hydroxy)Phosphoryl]Adenosine

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Properties Simple | Detailed

Formula C18H23N6O15P3
IUPAC Name [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] [(4-formyl-5-hydroxy-6-methyl-3-pyridyl)methoxy-hydroxy-phosphoryl] hydrogen phosphate
Molecular Mass 656.328 g·mol−1
Heat of Formation -3250.7 ± 16.7 kJ·mol−1
Dipole Moment 3.30 ± 1.08 D
Volume 644.36 Å 3
Surface Area 501.19 Å 2
HOMO Energy -9.32 ± 0.55 eV
LUMO Energy -1.60 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl [[(4-formyl-5-hydroxy-6-methyl-3-pyridyl)methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [hydroxy-[hydroxy-[(5-hydroxy-4-methanoyl-6-methyl-pyridin-3-yl)methoxy]phosphoryl]oxy-phosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [[(4-formyl-5-hydroxy-6-methyl-3-pyridyl)methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(4-formyl-5-hydroxy-6-methylpyridin-3-yl)methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
  • adenosine 5'-(tetrahydrogen triphosphate), mono((4-formyl-5-hydroxy-6-methyl-3-pyridinyl)methyl) ester
  • adenosine triphosphopyridoxal
  • ap3-pl
CAS Number(s)
  • 101418-63-7
InChIKey DGTZIRGKHKQBEL-XKLVTHTNSA-N
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