4-Amino-1-(2-Deoxy-2-Isocyano-β-D-Arabinofuranosyl)-2(1H)-Pyrimidinone

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Properties Simple | Detailed

Formula C10H12N4O4
IUPAC Name 4-amino-1-[(2r,3s,4s,5r)-4-hydroxy-5-(hydroxymethyl)-3-isocyano-tetrahydrofuran-2-yl]pyrimidin-3-ium-2-one
Molecular Mass 252.227 g·mol−1
Heat of Formation -406.1 ± 16.7 kJ·mol−1
Dipole Moment 3.96 ± 1.08 D
Volume 285.82 Å 3
Surface Area 251.57 Å 2
HOMO Energy -9.54 ± 0.55 eV
LUMO Energy 2.57 ± eV
Point Group Symmetry C1
Synonyms
  • 2'-deoxy-2'-isocyano-1-arabinofuranosylcytosine
  • 2(1h)-pyrimidinone, 4-amino-1-(2-deoxy-2-isocyano-beta-d-arabinofuranosyl)-
  • 4-amino-1-[(2r,3s,4s,5r)-4-hydroxy-3-isocyano-5-methylol-tetrahydrofuran-2-yl]pyrimidin-2-one
  • 4-amino-1-[(2r,3s,4s,5r)-4-hydroxy-5-(hydroxymethyl)-3-isocyano-2-tetrahydrofuranyl]-2-pyrimidinone
  • 4-amino-1-[(2r,3s,4s,5r)-4-hydroxy-5-(hydroxymethyl)-3-isocyano-oxolan-2-yl]pyrimidin-2-one
  • 4-amino-1-[(2r,3s,4s,5r)-4-hydroxy-5-(hydroxymethyl)-3-isocyano-tetrahydrofuran-2-yl]pyrimidin-2-one
  • ncdac
CAS Number(s)
  • 153265-57-7
InChIKey SSDLPLWBMNUNRB-VCGXYPBASA-N
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