2-{[(2R,3R,4R,5S,6R)-3-Acetamido-2-{[(R)-{[(R)-{[(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}-5-Hydroxy-6-(Hydroxymethyl)Tetrahydro-2H-Pyran-4-Yl]Oxy}Butanoic Acid

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Formula C21H35N3O19P2++
IUPAC Name (2r)-2-[(2r,3r,4r,5s,6r)-3-acetamido-2-[[[(2r,3s,4r,5r)-5-(2,4-dioxo-1h-pyrimidine-1,3-diium-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxybutanoic acid
Molecular Mass 695.459 g·mol−1
Heat of Formation -4081.1 ± 16.7 kJ·mol−1
Dipole Moment 6.16 ± 1.08 D
Volume 714.85 Å 3
Surface Area 570.52 Å 2
HOMO Energy -9.43 ± 0.55 eV
LUMO Energy -1.69 ± eV
Point Group Symmetry C1
InChIKey DFCARJAECCPPGB-LHYXAPFASA-N
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