Marvin  03281113342D          

  9  9  0  0  0  0            999 V2000
    0.0000   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    0.8250    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  2  1  0  0  0  0
  8  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  7  5  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <ID>
CHEBI:20552

> <NAME>
5-bromouracil

> <DEFINITION>
A pyrimidine having keto groups at the 2- and 4-positions and a bromo group at the 5-position. Used mainly as an experimental mutagen.

> <STAR>
3

> <SYNONYM>
bromouracil; 5-BU; 5-BrU; 5-bromo-2,4(1H,3H)-pyrimidinedione; 1,2,3,4-tetrahydro-5-bromo-2,4-pyrimidinedione

> <IUPAC_NAME>
5-bromopyrimidine-2,4(1H,3H)-dione

> <FORMULA>
C4H3BrN2O2

> <MASS>
190.98300

> <MONOISOTOPIC_MASS>
189.93779

> <CHARGE>
0

> <SMILES>
Brc1c[nH]c(=O)[nH]c1=O

> <INCHI>
InChI=1S/C4H3BrN2O2/c5-2-1-6-4(9)7-3(2)8/h1H,(H2,6,7,8,9)

> <INCHIKEY>
LQLQRFGHAALLLE-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
127176

> <CAS_REGISTRY_NUMBER>
51-20-7

> <GMELIN_REGISTRY_NUMBER>
486432

> <CHEMIDPLUS>
51-20-7

> <NIST_CHEMISTRY_WEBBOOK>
51-20-7

> <PUBMED_CITATION>
14522043; 28166217; 28320905; 3950402

$$$$