9-{5-O-[Hydroxy(Phosphonooxy)Phosphoryl]-2,3-O-(2,4,6-Trinitro-2,4-Cyclohexadiene-1,1-Diyl)-β-D-Glycero-Pentofuranosyl}-9H-Purin-6-Amine

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Properties Simple | Detailed

Formula C16H9N8O16P2+
IUPAC Name 9-{5-o-[hydroxy(phosphonooxy)phosphoryl]-2,3-o-(2,4,6-trinitro-2,4-cyclohexadiene-1,1-diyl)-β-d-glycero-pentofuranosyl}-9h-purin-6-amine
Molecular Mass 631.234 g·mol−1
Heat of Formation -309.9 ± 16.7 kJ·mol−1
Dipole Moment 8.62 ± 1.08 D
Volume 552.51 Å 3
Surface Area 452.96 Å 2
HOMO Energy -9.96 ± 0.55 eV
LUMO Energy -3.60 ± eV
Point Group Symmetry C1
InChIKey WYOHYTDXVJMKHS-BULSIJKSSA-N
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