[(2R,3S,5R)-3-Hydroxy-5-[6-[[(1S)-2-Hydroxy-1-Phenyl-Ethyl]Amino]Purine-1,3,7-Triium-9-Yl]Tetrahydrofuran-2-Yl]Methyl Dihydrogen Phosphate

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Properties Simple | Detailed

Formula C18H22N5O7P
IUPAC Name [(2r,3s,5r)-3-hydroxy-5-[6-[[(1s)-2-hydroxy-1-phenyl-ethyl]amino]purine-1,3,7-triium-9-yl]tetrahydrofuran-2-yl]methyl dihydrogen phosphate
Molecular Mass 451.370 g·mol−1
Heat of Formation -1196.2 ± 16.7 kJ·mol−1
Dipole Moment 5.05 ± 1.08 D
Volume 487.79 Å 3
Surface Area 434.28 Å 2
HOMO Energy -8.74 ± 0.55 eV
LUMO Energy -0.37 ± eV
Point Group Symmetry C1
InChIKey PUJUJNGEVFRCND-LXTVHRRPSA-O
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