4-Amino-1-(2-Cyano-2-Deoxy-β-D-Arabinofuranosyl)-2-Oxo-2,3-Dihydropyrimidin-1-Ium

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Properties Simple | Detailed

Formula C10H13N4O4+
IUPAC Name (2r,3s,4s,5r)-2-(6-amino-2-oxo-1h-pyrimidin-3-ium-3-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-carbonitrile
Molecular Mass 253.235 g·mol−1
Heat of Formation -487.9 ± 16.7 kJ·mol−1
Dipole Moment 3.79 ± 1.08 D
Volume 281.04 Å 3
Surface Area 247.14 Å 2
HOMO Energy -9.72 ± 0.55 eV
LUMO Energy -0.89 ± eV
Point Group Symmetry C1
Synonyms
  • (2r,3s,4s,5r)-2-(4-amino-2-keto-3h-pyrimidin-1-ium-1-yl)-4-hydroxy-5-methylol-tetrahydrofuran-3-carbonitrile
  • (2r,3s,4s,5r)-2-(4-amino-2-oxo-3h-pyrimidin-1-ium-1-yl)-4-hydroxy-5-(hydroxymethyl)-3-tetrahydrofurancarbonitrile
  • (2r,3s,4s,5r)-2-(4-amino-2-oxo-3h-pyrimidin-1-ium-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolane-3-carbonitrile
  • (2r,3s,4s,5r)-2-(4-amino-2-oxo-3h-pyrimidin-1-ium-1-yl)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-3-carbonitrile
InChIKey DCYBPMFXJCWXNB-JWIUVKOKSA-O
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