2-Amino-9-[5-O-(Hydroxy{[Hydroxy(Phosphonooxy)Phosphoryl]Oxy}Phosphoryl)-2,3-O-(2,4,6-Trinitro-2,4-Cyclohexadiene-1,1-Diyl)-D-Ribofuranosyl]-3,9-Dihydro-6H-Purin-6-One

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Formula C16H18N8O20P3
IUPAC Name [[(2r,3ar,4r,5's,6r,6ar)-4-(2-amino-6-oxo-3h-purine-1,7-diium-4-id-9-yl)-1',3',5'-trinitro-spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,3-diene]-6-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
Molecular Mass 735.277 g·mol−1
Heat of Formation -2975.3 ± 16.7 kJ·mol−1
Dipole Moment 9.23 ± 1.08 D
Volume 681.81 Å 3
Surface Area 525.62 Å 2
HOMO Energy -9.31 ± 0.55 eV
LUMO Energy -3.21 ± eV
Point Group Symmetry C1
InChIKey QJCRYFKGOZNVMS-LBPZKPFISA-M
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