5'-Deoxy-3'-O-(3,4-Di-O-Phosphono-α-D-Glucopyranosyl)-5'-Phenyladenosine 2'-(Dihydrogen Phosphate)

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Properties Simple | Detailed

Formula C22H30N5O17P3
IUPAC Name [(2r,3r,4r,5r)-2-(6-aminopurin-9-yl)-5-benzyl-4-[(2r,3r,4r,5r,6r)-3-hydroxy-6-(hydroxymethyl)-4,5-diphosphonooxy-tetrahydropyran-2-yl]oxy-tetrahydrofuran-3-yl] dihydrogen phosphate
Molecular Mass 729.418 g·mol−1
Heat of Formation -3741.8 ± 16.7 kJ·mol−1
Dipole Moment 4.10 ± 1.08 D
Volume 730.78 Å 3
Surface Area 548.46 Å 2
HOMO Energy -9.06 ± 0.55 eV
LUMO Energy -0.54 ± eV
Point Group Symmetry C1
Synonyms
  • [(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-(phenylmethyl)-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-(phenylmethyl)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-(phenylmethyl)tetrahydrofuran-3-yl] dihydrogen phosphate
  • [(2r,3r,4r,5r)-2-(6-aminopurin-9-yl)-5-(benzyl)-4-[(2r,3r,4r,5r,6r)-3-hydroxy-6-methylol-4,5-diphosphonooxy-tetrahydropyran-2-yl]oxy-tetrahydrofuran-3-yl] dihydrogen phosphate
InChIKey HQEPXXWNKLEIRE-NYCICKCISA-N
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