BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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Barbituric Acid

Graphical representations:

Barbituric acid image

Molecular Formula: C4 H4 N2 O3

Natural Isotopic Abundance Mass: 128.08616

Mono-Isotopic Molecular Masses:

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

InCHi String:

canonical and isomeric SMILES: C1C(=O)NC(=O)NC1=O

PUBCHEM iupac NAME: PUBCHEM iupac SYSTEMATIC NAME
1,3-diazinane-2,4,6-trione

PUBCHEM iupac TRADITIONAL NAME
barbituric acid

PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
hexahydropyrimidine-2,4,6-trione

PubChem Substance (SID):   85165145   8145676   33435186
PubChem Compound (CID):   6211
KEGG: Compound ID   C00813
CAS Registry IDs:   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
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 11709_FLUKA   ChEBI CHEBI:16294   ChemIDplus 000067527   ChemSpider 15298585   BIND 712   EINECS 200-658-0   NMRShiftDB 20027388   ZINC ZINC03008695   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.