5'-O-[Hydroxy({Hydroxy[(2-Nitrobenzyl)Oxy]Phosphoryl}Oxy)Phosphoryl]Adenosine

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Formula C17H20N6O12P2
IUPAC Name [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] (2-nitrophenyl)methyl hydrogen phosphate
Molecular Mass 562.321 g·mol−1
Heat of Formation -2039.8 ± 16.7 kJ·mol−1
Dipole Moment 3.93 ± 1.08 D
Volume 574.38 Å 3
Surface Area 409.5 Å 2
HOMO Energy -9.14 ± 0.55 eV
LUMO Energy -1.29 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl [hydroxy-[(2-nitrophenyl)methoxy]phosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [hydroxy-[(2-nitrophenyl)methoxy]phosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [hydroxy-(2-nitrobenzyl)oxy-phosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [hydroxy-[(2-nitrophenyl)methoxy]phosphoryl] hydrogen phosphate
  • [(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[(2-nitrophenyl)methoxy]phosphoryl] hydrogen phosphate
  • adenosine 5'-(trihydrogen diphosphate), p'-((2-nitrophenyl)methyl) ester
  • p1-adenosine 5'-p2-2-nitrobenzyl pyrophosphate
  • p1-adenosine 5'-p2-o-nitrobenzyl pyrophosphate
CAS Number(s)
  • 67030-28-8
InChIKey AOTDBFTXUYWFSN-LSCFUAHRSA-N
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