[(2R,3R,4R,5S)-2-(6-Aminopurine-1,3,7-Triium-9-Yl)-5-(Ethylcarbamoyl)-4-Nitrooxy-Tetrahydrofuran-3-Yl] Nitrate

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Properties Simple | Detailed

Formula C12H14N8O8
IUPAC Name [(2r,3r,4r,5s)-2-(6-aminopurine-1,3,7-triium-9-yl)-5-(ethylcarbamoyl)-4-nitrooxy-tetrahydrofuran-3-yl] nitrate
Molecular Mass 398.288 g·mol−1
Heat of Formation -235.7 ± 16.7 kJ·mol−1
Dipole Moment 4.31 ± 1.08 D
Volume 410.05 Å 3
Surface Area 357.52 Å 2
HOMO Energy -9.08 ± 0.55 eV
LUMO Energy -1.46 ± eV
Point Group Symmetry C1
InChIKey NEEUAAYXRNKRFW-BSFVXNEUSA-O
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