[[[[(2R,3S,4R,5R)-5-(6-Aminopurine-1,3,7-Triium-9-Yl)-3,4-Dihydroxy-Tetrahydrofuran-2-Yl]Methoxy-Hydroxy-Phosphoryl]Oxy-Hydroxy-Phosphoryl]-Difluoro-Methyl]Phosphonic Acid

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Properties Simple | Detailed

Formula C11H18F2N5O12P3
IUPAC Name [[[[(2r,3s,4r,5r)-5-(6-aminopurine-1,3,7-triium-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]-difluoro-methyl]phosphonic acid
Molecular Mass 543.205 g·mol−1
Heat of Formation -3167.8 ± 16.7 kJ·mol−1
Dipole Moment 0.62 ± 1.08 D
Volume 503.36 Å 3
Surface Area 423.1 Å 2
HOMO Energy -9.19 ± 0.55 eV
LUMO Energy -1.63 ± eV
Point Group Symmetry C1
InChIKey YNKZZCXRWXPCHQ-KQYNXXCUSA-O
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