[(2R,3Ar,4R,5'R,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-1,3-Diene]-6-Yl]Methyl Phosphono Hydrogen Phosphate

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Formula C16H18N8O16P2
IUPAC Name [(2r,3ar,4r,5'r,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-1,3-diene]-6-yl]methyl phosphono hydrogen phosphate
Molecular Mass 640.306 g·mol−1
Heat of Formation -1958.5 ± 16.7 kJ·mol−1
Dipole Moment 3.44 ± 1.08 D
Volume 594.15 Å 3
Surface Area 493.46 Å 2
HOMO Energy -9.13 ± 0.55 eV
LUMO Energy -2.80 ± eV
Point Group Symmetry C1
InChIKey DWLFOTQHQHLDEP-BENPRDFYSA-O
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