3'-O-(3,4-Di-O-Phosphono-α-D-Glucopyranosyl)Adenosine Dihydrogen Phosphate

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Properties Simple | Detailed

Formula C16H28N5O18P3
IUPAC Name [(2r,3r,4r,5r)-2-(6-λ1-azanylpurin-9-yl)-5-(oxidomethyl)-4-[(2r,3r,4r,5r,6r)-3-oxido-6-(oxidomethyl)-4,5-diphosphonatooxy-tetrahydropyran-3,4,5,6-tetraid-2-yl]oxy-tetrahydrofuran-3-yl] phosphate
Molecular Mass 671.338 g·mol−1
Heat of Formation -3987.6 ± 16.7 kJ·mol−1
Dipole Moment 4.09 ± 1.08 D
Volume 650.17 Å 3
Surface Area 483.03 Å 2
HOMO Energy -9.17 ± 0.55 eV
LUMO Energy -0.75 ± eV
Point Group Symmetry C1
Synonyms
  • 2'-adenylic acid, 3'-o-(3,4-di-o-phosphono-alpha-d-glucopyranosyl)-
  • [(2r,3r,4r,5r)-2-(6-amino-9-purinyl)-4-[[(2r,3r,4r,5r,6r)-3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxy-2-tetrahydropyranyl]oxy]-5-(hydroxymethyl)-3-tetrahydrofuranyl] dihydrogen phosphate
  • [(2r,3r,4r,5r)-2-(6-aminopurin-9-yl)-4-[(2r,3r,4r,5r,6r)-3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxy-oxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
  • [(2r,3r,4r,5r)-2-(6-aminopurin-9-yl)-4-[(2r,3r,4r,5r,6r)-3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxy-tetrahydropyran-2-yl]oxy-5-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate
  • [(2r,3r,4r,5r)-2-(6-aminopurin-9-yl)-4-[(2r,3r,4r,5r,6r)-3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxyoxan-2-yl]oxy-5-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
  • [(2r,3r,4r,5r)-2-(6-aminopurin-9-yl)-4-[(2r,3r,4r,5r,6r)-3-hydroxy-6-methylol-4,5-diphosphonooxy-tetrahydropyran-2-yl]oxy-5-methylol-tetrahydrofuran-3-yl] dihydrogen phosphate
  • adenophostin a
CAS Number(s)
  • 149091-92-9
InChIKey RENVITLQVBEFDT-MZQFDOALSA-N
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