Ibacitabine

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Properties Simple | Detailed

Formula C9H12IN3O4
IUPAC Name 4-amino-1-[(2r,4s,5r)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-iodo-pyrimidin-3-ium-2-one
Molecular Mass 353.114 g·mol−1
Heat of Formation -553.9 ± 16.7 kJ·mol−1
Dipole Moment 4.48 ± 1.08 D
Volume 288.87 Å 3
Surface Area 257.62 Å 2
HOMO Energy -9.00 ± 0.55 eV
LUMO Energy 2.16 ± eV
Point Group Symmetry C1
Synonyms
  • 2'-deoxy-5-iodocytidine
  • 4-amino-1-[(2r,4s,5r)-4-hydroxy-5-(hydroxymethyl)-2-tetrahydrofuranyl]-5-iodo-2-pyrimidinone
  • 4-amino-1-[(2r,4s,5r)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-pyrimidin-2-one
  • 4-amino-1-[(2r,4s,5r)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidin-2-one
  • 4-amino-1-[(2r,4s,5r)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-iodo-pyrimidin-2-one
  • 4-amino-1-[(2r,4s,5r)-4-hydroxy-5-methylol-tetrahydrofuran-2-yl]-5-iodo-pyrimidin-2-one
  • 5-iodo-2'-deoxycytidine
  • cytidine, 2'-deoxy-5-iodo- (8ci)(9ci)
  • ibacitabina [spanish]
  • ibacitabinum [latin]
CAS Number(s)
  • 611-53-0
InChIKey WEVJJMPVVFNAHZ-RRKCRQDMSA-N
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