5-Bromo-2'-Deoxycytidine 5'-(Dihydrogen Phosphate)

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Properties Simple | Detailed

Formula C9H13BrN3O7P+
IUPAC Name [(2r,3s,5r)-5-(4-amino-5-bromo-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
Molecular Mass 386.093 g·mol−1
Heat of Formation -1462.5 ± 16.7 kJ·mol−1
Dipole Moment 6.14 ± 1.08 D
Volume 338.91 Å 3
Surface Area 295.84 Å 2
HOMO Energy -9.53 ± 0.55 eV
LUMO Energy -1.14 ± eV
Point Group Symmetry C1
Synonyms
  • [(2r,3s,5r)-5-(4-amino-5-bromo-2-keto-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
  • [(2r,3s,5r)-5-(4-amino-5-bromo-2-oxo-1-pyrimidinyl)-3-hydroxy-2-tetrahydrofuranyl]methyl dihydrogen phosphate
  • [(2r,3s,5r)-5-(4-amino-5-bromo-2-oxo-pyrimidin-1-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate
  • [(2r,3s,5r)-5-(4-amino-5-bromo-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate
InChIKey PLDRCXOBLRYJSZ-RRKCRQDMSA-N
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Elements C H O N P Br