[(2R,3S,5R)-3-Hydroxy-5-[6-[[(1R)-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-[[(1r)-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 -1208.0 ± 16.7 kJ·mol−1
Dipole Moment 4.73 ± 1.08 D
Volume 489.09 Å 3
Surface Area 432.14 Å 2
HOMO Energy -8.88 ± 0.55 eV
LUMO Energy -0.51 ± eV
Point Group Symmetry C1
InChIKey PUJUJNGEVFRCND-BYNSBNAKSA-O
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