3-O-Acetyl-2,5-Anhydro-1-Deoxy-1-(2,4-Dioxo-3,4-Dihydro-1(2H)-Pyrimidinyl)-4-O-(4-Hydroxy-2-Methoxy-6-Methylbenzoyl)-D-Allitol

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Properties Simple | Detailed

Formula C21H24N2O10++
IUPAC Name [(2r,3r,4s,5s)-4-acetoxy-5-[(2,4-dioxopyrimidin-1-yl)methyl]-2-(hydroxymethyl)tetrahydrofuran-3-yl] 4-hydroxy-2-methoxy-6-methyl-benzoate
Molecular Mass 464.423 g·mol−1
Heat of Formation -1701.9 ± 16.7 kJ·mol−1
Dipole Moment 4.06 ± 1.08 D
Volume 518.33 Å 3
Surface Area 414.97 Å 2
HOMO Energy -9.46 ± 0.55 eV
LUMO Energy -0.52 ± eV
Point Group Symmetry C1
InChIKey NMEFMJWRPAEIMY-QGWWYQLQSA-N
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