[(2R,3S,4R,5R)-5-(6-Aminopurine-1,3,7-Triium-9-Yl)-4-Hydroxy-2-[[Hydroxy(Phosphonooxy)Phosphoryl]Oxymethyl]Tetrahydrofuran-3-Yl] 4-Benzoylbenzoate

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Formula C24H23N5O12P2
IUPAC Name [(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-4-hydroxy-2-[[hydroxy(phosphonooxy)phosphoryl]oxymethyl]tetrahydrofuran-3-yl] 4-benzoylbenzoate
Molecular Mass 635.413 g·mol−1
Heat of Formation -2220.5 ± 16.7 kJ·mol−1
Dipole Moment 7.27 ± 1.08 D
Volume 657.77 Å 3
Surface Area 538.62 Å 2
HOMO Energy -8.82 ± 0.55 eV
LUMO Energy -1.56 ± eV
Point Group Symmetry C1
InChIKey HUWWOEVXORJPHA-UGTJMOTHSA-O
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