Biological Magnetic Resonance Data Bank

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


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Molecular Formula: C3H8N2O

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)

IUPAC: 1,3-dimethylurea

PubChem Compound (CID): 7293
CAS Registry number: 96-31-1
NSC: 14910
CCRIS: 2509
Beilstein Handbook Reference: 4-04-00-00207
EINECS: 202-498-7
HSDB: 3423
PDB Compound ID: MMU

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,