5'-O-[(R)-Hydroxy{[(S)-Hydroxy{[(S)-Hydroxy(Phosphonooxy)Phosphoryl]Methyl}Phosphoryl]Oxy}Phosphoryl]Adenosine

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Properties Simple | Detailed

Formula C11H19N5O15P4
IUPAC Name [[(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-[[hydroxy(phosphonooxy)phosphoryl]methyl]phosphinic acid
Molecular Mass 585.188 g·mol−1
Heat of Formation -3569.6 ± 16.7 kJ·mol−1
Dipole Moment 4.05 ± 1.08 D
Volume 560.23 Å 3
Surface Area 466.38 Å 2
HOMO Energy -9.26 ± 0.55 eV
LUMO Energy -1.45 ± eV
Point Group Symmetry C1
Synonyms
  • [[(2r,3s,4r,5r)-5-(6-amino-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl]oxy-[(hydroxy-phosphonooxyphosphoryl)methyl]phosphinic acid
  • [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-[(hydroxy-phosphonooxy-phosphoryl)methyl]phosphinic acid
  • [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-[(hydroxy-phosphonooxy-phosphoryl)methyl]phosphinic acid
  • [[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(hydroxy-phosphonooxyphosphoryl)methyl]phosphinic acid
  • acq
  • adenosine-5'-[beta, gamma-methylene]tetraphosphate
  • diphosphomethylphosphonic acid adenylate ester
InChIKey ARRGHMSEJJFDME-IOSLPCCCSA-N
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