[[(1S,2R,3S,5S)-5-(6-Aminopurine-1,3,7-Triium-9-Yl)-3-Hydroxy-2-Bicyclo[3.1.0]Hexanyl]Methoxy-Hydroxy-Phosphoryl] Phosphono Hydrogen Phosphate

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Properties Simple | Detailed

Formula C12H18N5O11P3
IUPAC Name [[(1s,2r,3s,5s)-5-(6-aminopurine-1,3,7-triium-9-yl)-3-hydroxy-2-bicyclo[3.1.0]hexanyl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate
Molecular Mass 501.220 g·mol−1
Heat of Formation -2594.1 ± 16.7 kJ·mol−1
Dipole Moment 3.31 ± 1.08 D
Volume 486.52 Å 3
Surface Area 400.82 Å 2
HOMO Energy -8.90 ± 0.55 eV
LUMO Energy -1.65 ± eV
Point Group Symmetry C1
InChIKey MPTAICNCCQGUBX-QZOVBDONSA-O
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