BMRB

Biological Magnetic Resonance Data Bank


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

Metrizamide

Graphical representations:

Metrizamide image

Molecular Formula: C18 H22 N3 O8 I3

Natural Isotopic Abundance Mass: 789.09599

Mono-Isotopic Molecular Masses:

  • C12N14: 746.844871683
  • C13N14: 764.9052587634
  • C12N15: 791.8451983782
  • C13N15: 809.9055854586

InCHi String:

Canonical SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)NC2C(C(C(OC2O)CO)O)O)I)N(C)C(=O)C)I

Isomeric SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)N[C@@H]2[C@H]([C@@H]([C@H](OC2O)CO)O)O)I)N(C)C(=O)C)I

PUBCHEM iupac NAME
3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide

PUBCHEM iupac TRADITIONAL NAME
3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-methylol-tetrahydropyran-3-yl]benzamide

PUBCHEM iupac OPENEYE NAME
3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]benzamide

PUBCHEM iupac CAS NAME
3-acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)-3-tetrahydropyranyl]benzamide

PUBCHEM iupac SYSTEMATIC NAME
3-acetamido-5-[ethanoyl(methyl)amino]-2,4,6-triiodo-N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]benzamide

PubChem Substance (SID):   87256593   48416269   7848374
PubChem Compound (CID):   443944
KEGG: Compound ID   D01311
CAS Registry IDs:   31112-62-6
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 31112-62-6   MMCD cq_09172   ChEBI CHEBI:553512   EPA DSSTox 23310

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.