[4-(6-Aminopurin-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]Methyl Dihydrogen Phosphate

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Formula C16H17N8O13P
IUPAC Name [(2r,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'-cyclohexene]-6-yl]methyl dihydrogen phosphate; hydron
Molecular Mass 561.334 g·mol−1
Heat of Formation -966.7 ± 16.7 kJ·mol−1
Dipole Moment 6.82 ± 1.08 D
Volume 513.32 Å 3
Surface Area 438.42 Å 2
HOMO Energy -9.09 ± 0.55 eV
LUMO Energy -3.33 ± eV
Point Group Symmetry C1
InChIKey OHPXFACYTRBVRA-RYYDPKJLSA-N
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