[[(3Ar,4R,6R,6Ar)-4-(6-Aminopurine-1,3,7-Triium-9-Yl)-1',3',5'-Trinitro-Spiro[3A,4,6,6A-Tetrahydrofuro[3,4-D][1,3]Dioxole-2,6'-Cyclohexa-1,4-Diene]-6-Yl]Methoxy-Hydroxy-Phosphoryl] Phosphono Hydrogen Phosphate

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Formula C16H17N8O19P3
IUPAC Name [[(3ar,4r,6r,6ar)-4-(6-aminopurine-1,3,7-triium-9-yl)-1',3',5'-trinitro-spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,6'-cyclohexa-1,4-diene]-6-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
Molecular Mass 718.270 g·mol−1
Heat of Formation -2837.1 ± 16.7 kJ·mol−1
Dipole Moment 4.49 ± 1.08 D
Volume 650.84 Å 3
Surface Area 531.0 Å 2
HOMO Energy -9.06 ± 0.55 eV
LUMO Energy -2.57 ± eV
Point Group Symmetry C1
InChIKey OKWSCBMNAYADRC-NFBVYZOFSA-O
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