BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

Dihydrouracil

Graphical representations:

Dihydrouracil image

View large 3D structure

Molecular Formula: C4 H6 N2 O2

Natural Isotopic Abundance Mass: 114.10264

Mono-Isotopic Molecular Masses:

  • C12N14: 114.0429274472
  • C13N14: 118.0563467984
  • C12N15: 116.0369972336
  • C13N15: 120.0504165848

InChI String: InChI=1S/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)

canonical and isomeric SMILES: C1CNC(=O)NC1=O

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

PUBCHEM iupac TRADITIONAL NAME
5,6-dihydrouracil

PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
hexahydropyrimidine-2,4-dione

PubChem Substance (SID):   85165214   1433808   6648
PubChem Compound (CID):   649
KEGG: Compound ID   C03919
CAS Registry IDs:   504-07-4
PDB Chemical Component   DUC
Miscellaneous Databases and IDs:   Sigma-Aldrich D7628_SIGMA   ChEBI CHEBI:15901   BioCyc DI-H-URACIL   ChemIDplus 000504074   ChemSpider 11365987   MMDB 38337.13   EINECS 207-982-1   ZINC ZINC00895228   DrugBank DB01849   ChemDB 3999582   NIST Chemistry WebBook 4083880093

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

Atom numbering calculated using ALATIS. Citation: 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