(2S,3S,4R,5R,6R)-5-Acetamido-6-{[{[{[(2R,3S,4R,5R)-5-(2,4-Dioxo-3,4-Dihydro-1(2H)-Pyrimidinyl)-3,4-Dihydroxytetrahydro-2-Furanyl]Methoxy}(Hydroxy)Phosphoryl]Oxy}(Hydroxy)Phosphoryl]Oxy}-3-Hydroxy-4-[(E)-({3-Hydroxy-2-Methyl-5-[(Phosphonooxy)Methyl]-4-Pyridinyl}Methylene)Amino]Tetrahydro-2H-Pyran-2-Carboxylic Acid

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Formula C25H34N5O22P3
IUPAC Name (2s,3s,4r,5r,6r)-5-acetamido-6-[[[(2r,3s,4r,5r)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-3-hydroxy-4-[(e)-[3-hydroxy-2-methyl-5-(phosphonooxymethyl)-4-pyridyl]methyleneamino]tetrahydropyran-2-carboxylic acid
Molecular Mass 849.479 g·mol−1
Heat of Formation -4685.0 ± 16.7 kJ·mol−1
Dipole Moment 4.24 ± 1.08 D
Volume 861.18 Å 3
Surface Area 681.0 Å 2
HOMO Energy -9.09 ± 0.55 eV
LUMO Energy -1.78 ± eV
Point Group Symmetry C1
InChIKey IGKBPIFLZAFLLV-IOECPDIJSA-N
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