4-Amino-1-(2-Deoxy-β-L-Erythro-Pentofuranosyl)-5-(Trifluoromethyl)-2(1H)-Pyrimidinone

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Formula C10H12F3N3O4
IUPAC Name carbononitridic isocyanate; (5e)-2-(oxomethylene)-5-(3,3,3-trifluoroprop-1-ynylimino)tetrahydrofuran-3-one
Molecular Mass 295.215 g·mol−1
Heat of Formation -1308.7 ± 16.7 kJ·mol−1
Dipole Moment 2.93 ± 1.08 D
Volume 298.85 Å 3
Surface Area 257.65 Å 2
HOMO Energy -10.07 ± 0.55 eV
LUMO Energy 2.30 ± eV
Point Group Symmetry C1
Synonyms
  • 3-[(2s,5s,4r)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-amino-5-(trifluoromethyl)-3-hydropyrimidin-2-one
  • 4-amino-1-[(2s,4r,5s)-4-hydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]-5-(trifluoromethyl)-2-pyrimidinone
  • 4-amino-1-[(2s,4r,5s)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-(trifluoromethyl)pyrimidin-2-one
  • 4-amino-1-[(2s,4r,5s)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]-5-(trifluoromethyl)pyrimidin-2-one
InChIKey XNSPCSMIPDACTB-VQVTYTSYSA-N
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