[(2R,3R,4R,5R)-5-(6-Aminopurine-1,3,7-Triium-9-Yl)-4-[(2R,3R,4R,5R)-3-[(2R,3R,4S,5R)-3,4-Dihydroxy-5-(Phosphonooxymethyl)Tetrahydrofuran-2-Yl]Oxy-4-Hydroxy-5-(Phosphonooxymethyl)Tetrahydrofuran-2-Yl]Oxy-3-Hydroxy-Tetrahydrofuran-2-Yl]Methyl Dihydrogen Phosphate

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Formula C20H32N5O21P3
IUPAC Name [(2r,3r,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-4-[(2r,3r,4r,5r)-3-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]oxy-4-hydroxy-5-(phosphonooxymethyl)tetrahydrofuran-2-yl]oxy-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
Molecular Mass 771.410 g·mol−1
Heat of Formation -4472.2 ± 16.7 kJ·mol−1
Dipole Moment 7.45 ± 1.08 D
Volume 762.53 Å 3
Surface Area 570.34 Å 2
HOMO Energy -9.27 ± 0.55 eV
LUMO Energy -0.75 ± eV
Point Group Symmetry C1
InChIKey AKGCTNTVMFNXCC-GQVRRBAGSA-O
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