Barbituric Acid

Barbituric synonyms

2,4,6(1H,3H,5H)-pyrimidinetrione; BARBITURIC ACID; 2,4,6-Pyrimidinetrione; Barbitursaeure; 1,2,3,4,5,6-Hexahydro-2,4,6-pyrimidinetrione; Urea, N,N'-(1,3-dioxo-1,3-propanediyl)-; pyrimidine-2,4,6(1H,3H,5H)-trione; Barbiturate; 2,4,6-Trihydroxypyrimidine; 2,4,6(1H,3H,5H)-Pyrimidinetrione; Hexahydropyrimidine-2,4,6-trione

Wikipedia:

Graphical representations:

Barbituric

View large 3D structure

Molecular Formula: C4H4N2O3

Natural Isotopic Abundance Mass: 128.08616

Mono-Isotopic Molecular Masses:

  • C12N14: 128.0221920051
  • C13N14: 132.0356113563
  • C12N15: 130.0162617915
  • C13N15: 134.0296811427

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

PubChem Compound (CID): 6211
CAS Registry number: 16564-27-5 32267-40-6 160336-60-7 154254-45-2 1194-23-6 51159-18-3 117491-80-2 158217-19-7 20964-57-2 223674-02-0 42910-84-9 118738-52-6 63896-95-7 4390-16-3 53853-41-1 67-52-7
Sigma-Aldrich: 11709_FLUKA
ChEBI: CHEBI:16294
ChemIDplus: 000067527
ChemSpider: 15298585
BIND: 712
EINECS: 200-658-0
NMRShiftDB: 20027388
ZINC: ZINC03008695
KEGG Compound ID: C00813
Specs: AG-670/31547005
ChemDB: 4260592
NIST Chemistry WebBook: 616905153

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773)