(2S)-2-{[(4R)-4-{[(2S)-2-{[(2R)-2-{[(2R,3R,4R,5S,6R)-3-Acetamido-2-{[{[{[(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}Propanoyl]Amino}Propanoyl]Amino}-4-Carboxybutanoyl]Amino}-6-Aminohexanoic Acid

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Formula C34H55N7O24P2++
IUPAC Name (2s)-2-[[(4r)-4-[[(2s)-2-[[(2r)-2-[(2r,3r,4r,5s,6r)-3-acetamido-2-[[[(2r,3s,4r,5r)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)tetrahydropyran-4-yl]oxypropanoyl]amino]propanoyl]amino]-4-carboxy-butanoyl]amino]-6-amino-hexanoic acid
Molecular Mass 1007.781 g·mol−1
Heat of Formation -5128.4 ± 16.7 kJ·mol−1
Dipole Moment 10.93 ± 1.08 D
Volume 1112.89 Å 3
Surface Area 850.36 Å 2
HOMO Energy -9.49 ± 0.55 eV
LUMO Energy -1.61 ± eV
Point Group Symmetry C1
InChIKey WXBLSQNZKMJACT-BYEZXYKXSA-N
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