[(2R,3S,4R,5R)-5-(2-Amino-6-Oxo-1H-Purine-3,7-Diium-9-Yl)-4-Hydroxy-2-[[Hydroxy(Phosphonooxy)Phosphoryl]Oxymethyl]Tetrahydrofuran-3-Yl] 2-(Methylamino)Benzoate

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Formula C18H22N6O12P2
IUPAC Name [(2r,3s,4r,5r)-5-(2-amino-6-oxo-1h-purine-3,7-diium-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]tetrahydrofuran-3-yl] 2-(methylamino)benzoate
Molecular Mass 576.348 g·mol−1
Heat of Formation -2424.6 ± 16.7 kJ·mol−1
Dipole Moment 11.47 ± 1.08 D
Volume 587.19 Å 3
Surface Area 499.97 Å 2
HOMO Energy -8.51 ± 0.55 eV
LUMO Energy -1.20 ± eV
Point Group Symmetry C1
InChIKey QPEVJLXMKAOPDN-XNIJJKJLSA-P
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