5-[4-[[6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]carbamoyl]-3-nitro-phenyl]-2,4,6-tris(iodanyl)benzene-1,3-dicarboxylic acid

Systemtic Name: 5-[4-[[6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]carbamoyl]-3-nitro-phenyl]-2,4,6-tris(iodanyl)benzene-1,3-dicarboxylic acid Openeye Name: 2,4,6-triiodo-5-[3-nitro-4-[[2,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-3-yl]carbamoyl]phenyl]benzene-1,3-dicarboxylic acid CAS Name: 2,4,6-triiodo-5-[3-nitro-4-[oxo-[[2,4,5-trihydroxy-6-(hydroxymethyl)-3-oxanyl]amino]methyl]phenyl]benzene-1,3-dicarboxylic acid IUPAC Name: 2,4,6-triiodo-5-[3-nitro-4-[[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]carbamoyl]phenyl]benzene-1,3-dicarboxylic acid Traditional Name: 2,4,6-triiodo-5-[3-nitro-4-[(2,4,5-trihydroxy-6-methylol-tetrahydropyran-3-yl)carbamoyl]phenyl]isophthalic acid Formula: C21H17I3N2O12 MolecularWeight: 870.07929

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1C2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)O)I)[N+](=O)[O-])C(=O)NC3C(C(C(OC3O)CO)O)O

Isomeric SMILES

C1=CC(=C(C=C1C2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)O)I)[N+](=O)[O-])C(=O)NC3C(C(C(OC3O)CO)O)O

InChI

InChI=1S/C21H17I3N2O12/c22-12-9(13(23)11(20(33)34)14(24)10(12)19(31)32)5-1-2-6(7(3-5)26(36)37)18(30)25-15-17(29)16(28)8(4-27)38-21(15)35/h1-3,8,15-17,21,27-29,35H,4H2,(H,25,30)(H,31,32)(H,33,34)