4-Amino-1-(4-Hydroxy-1,2-Butadien-1-Yl)-2(1H)-Pyrimidinone

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Properties Simple | Detailed

Formula C8H9N3O2
IUPAC Name 4-amino-1-(4-hydroxybuta-1,2-dienyl)pyrimidin-2-one
Molecular Mass 179.176 g·mol−1
Heat of Formation -59.9 ± 16.7 kJ·mol−1
Dipole Moment 6.07 ± 1.08 D
Volume 208.57 Å 3
Surface Area 209.55 Å 2
HOMO Energy -9.00 ± 0.55 eV
LUMO Energy -0.60 ± eV
Point Group Symmetry C1
Synonyms
  • (+)-cytallene
  • (+/-)-cytallene
  • (-)-cytallene
  • (r)-1-(4'-hydroxy-1',2'-butadienyl)cytosine
  • (r/s)-1-(4'-hydroxy-1',2'-butadienyl)cytosine
  • (s)-1-(4'-hydroxy-1',2'-butadienyl)cytosine
  • 1-(4'-hydroxy-1',2'-butadienyl)cytosine
  • 1-(4-hydroxy-1,2-butadienyl)-4-imino-3,4-dihydro-2(1h)-pyrimidinone
  • 2(1h)-pyrimidinone, 4-amino-1-(4-hydroxy-1,2-butadienyl)-, (+)-
  • 2(1h)-pyrimidinone, 4-amino-1-(4-hydroxy-1,2-butadienyl)-, (+-)-
  • 2(1h)-pyrimidinone, 4-amino-1-(4-hydroxy-1,2-butadienyl)-, (+/-)-
  • 2(1h)-pyrimidinone, 4-amino-1-(4-hydroxy-1,2-butadienyl)-, (-)-
  • 4-amino-1-(4-hydroxybuta-1,2-dienyl)-2-pyrimidinone
  • cytallene
  • n1-(4-hydroxy-1,2-butadien-1-yl)-cytosine (cytallene)
CAS Number(s)
  • 114987-19-8
InChIKey WBOPPXMLTYJKEO-UHFFFAOYSA-N
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