Biological Magnetic Resonance Data Bank

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


Graphical representations:

1,3-Dimethylurea image

View large 3D structure

Molecular Formula: C3 H8 N2 O

Natural Isotopic Abundance Mass: 88.1084200000

Mono-Isotopic Molecular Masses:

  • C12N14: 88.0636628893
  • C13N14: 91.0737274027
  • C12N15: 90.0577326757
  • C13N15: 93.0677971891

InChI String: InChI=1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)

isomeric and canonical SMILES: CNC(=O)NC

IUPAC: IUPAC traditional: IUPAC cas: IUPAC openeye: IUPAC systematic

PubChem Substance (SID):   85165055   150345
PubChem Compound (CID):   7293
KEGG: Compound ID   n/a
CAS Registry IDs:   96-31-1
PDB Chemical Component   MMU
Miscellaneous Databases and IDs:   NSC 14910   CCRIS 2509   Beilstein Handbook Reference 4-04-00-00207   EINECS 202-498-7   HSDB 3423

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,