Mrv0541 12021315042D          

  9  9  0  0  0  0            999 V2000
    0.0195   -7.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -8.1938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0195   -6.9563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095   -7.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -6.5438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4095   -6.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7339   -8.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950   -5.7188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1239   -8.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  2  0  0  0  0
  8  5  2  0  0  0  0
  9  4  2  0  0  0  0
M  END
> <ID>
CHEBI:16294

> <NAME>
barbituric acid

> <DEFINITION>
A barbiturate, the structure of which is that of perhydropyrimidine substituted at C-2, -4 and -6 by oxo groups.  Barbituric acid is the parent compound of barbiturate drugs, although it is not itself pharmacologically active.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:2993; CHEBI:22692

> <SYNONYM>
Malonylurea; Malonylharnstoff; Barbitursaeure; Barbituric acid; 2,4,6(1H,3H,5H)-pyrimidinetrione

> <IUPAC_NAME>
pyrimidine-2,4,6(1H,3H,5H)-trione

> <FORMULA>
C4H4N2O3

> <MASS>
128.08620

> <MONOISOTOPIC_MASS>
128.02219

> <CHARGE>
0

> <SMILES>
O=C1CC(=O)NC(=O)N1

> <INCHI>
InChI=1S/C4H4N2O3/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)

> <INCHIKEY>
HNYOPLTXPVRDBG-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
120502

> <CAS_REGISTRY_NUMBER>
67-52-7

> <GMELIN_REGISTRY_NUMBER>
101571

> <REAXYS_REGISTRY_NUMBER>
120502

> <CHEMIDPLUS>
67-52-7

> <KEGG_COMPOUND_ACCESSION>
C00813

> <NIST_CHEMISTRY_WEBBOOK>
67-52-7

> <WIKIPEDIA_ACCESSION>
Barbituric_acid

> <PUBMED_CITATION>
22139480; 23038042; 23915243; 3654008

$$$$