3-(5-Bromo-2,4-Dioxo-3,4-Dihydro-1(2H)-Pyrimidinyl)-L-Alanine

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Properties Simple | Detailed

Formula C7H8BrN3O4++
IUPAC Name (2s)-2-amino-3-(5-bromo-2,4-dioxo-pyrimidin-1-ium-5-id-1-yl)propanoic acid
Molecular Mass 278.060 g·mol−1
Heat of Formation -642.0 ± 16.7 kJ·mol−1
Dipole Moment 3.76 ± 1.08 D
Volume 245.99 Å 3
Surface Area 225.57 Å 2
HOMO Energy -9.57 ± 0.55 eV
LUMO Energy 2.02 ± eV
Point Group Symmetry C1
Synonyms
  • (2s)-2-amino-3-(5-bromo-2,4-diketo-pyrimidin-1-yl)propionic acid
  • (2s)-2-amino-3-(5-bromo-2,4-dioxo-1-pyrimidinyl)propanoic acid
  • (2s)-2-amino-3-(5-bromo-2,4-dioxo-pyrimidin-1-yl)propanoic acid
  • (2s)-2-amino-3-(5-bromo-2,4-dioxopyrimidin-1-yl)propanoic acid
  • 1(2h)-pyrimidinepropanoic acid, alpha-amino-5-bromo-3,4-dihydro-2,4-dioxo-, (s)-
  • 2-amino-3-(5-bromo-2,4-dioxo-3,4-dihydro-2h-pyrimidin-1-yl)-propionic acid
  • 5-bromowillardiine
  • bromo-willardiine
  • bwd
CAS Number(s)
  • 19772-78-2
InChIKey AEKIJKSVXKWGRJ-BYPYZUCNSA-N
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