[(2S,5R)-5-(5-Methyl-2,4-Dioxo-3,4-Dihydro-1(2H)-Pyrimidinyl)Tetrahydro-2-Furanyl]Methyl Benzoate

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Formula C17H20N2O5++
IUPAC Name [(2s,5s)-5-(5-methyl-2,4-dioxo-1h-pyrimidine-1,3-diium-1-yl)tetrahydrofuran-2-yl]methyl benzoate
Molecular Mass 332.351 g·mol−1
Heat of Formation -778.3 ± 16.7 kJ·mol−1
Dipole Moment 4.78 ± 1.08 D
Volume 377.41 Å 3
Surface Area 334.57 Å 2
HOMO Energy -9.31 ± 0.55 eV
LUMO Energy 2.21 ± eV
Point Group Symmetry C1
Synonyms
  • [(2s,5s)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)oxolan-2-yl]methyl benzoate
  • [(2s,5s)-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl benzoate
  • benzoic acid [(2s,5s)-5-(2,4-diketo-5-methyl-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl ester
  • benzoic acid [(2s,5s)-5-(5-methyl-2,4-dioxo-1-pyrimidinyl)-2-tetrahydrofuranyl]methyl ester
InChIKey DCZVYXDBKVTNMI-KBPBESRZSA-N
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