[[(1S)-2-[[(2S,3S,4R,5R)-5-[6-(Dimethylamino)Purine-1,3,7-Triium-9-Yl]-4-Hydroxy-2-(Hydroxymethyl)Tetrahydrofuran-3-Yl]Amino]-1-[(4-Methoxyphenyl)Methyl]-2-Oxo-Ethyl]Amino]Phosphonic Acid

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Formula C22H30N7O8P
IUPAC Name [[(1s)-2-[[(2s,3s,4r,5r)-5-[6-(dimethylamino)purine-1,3,7-triium-9-yl]-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl]amino]-1-[(4-methoxyphenyl)methyl]-2-oxo-ethyl]amino]phosphonic acid
Molecular Mass 551.489 g·mol−1
Heat of Formation -1383.4 ± 16.7 kJ·mol−1
Dipole Moment 6.37 ± 1.08 D
Volume 605.91 Å 3
Surface Area 506.24 Å 2
HOMO Energy -8.73 ± 0.55 eV
LUMO Energy 2.49 ± eV
Point Group Symmetry C1
InChIKey HWFMZHHYEQOWAO-NVWDDTSBSA-O
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