3-[2-[2-[[3-carboxy-2,4,6-tris(iodanyl)phenyl]amino]-2-oxidanylidene-ethoxy]ethanoylamino]-2,4,6-tris(iodanyl)benzoic acid; (2S,3S,4S,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol

Systemtic Name: 3-[2-[2-[[3-carboxy-2,4,6-tris(iodanyl)phenyl]amino]-2-oxidanylidene-ethoxy]ethanoylamino]-2,4,6-tris(iodanyl)benzoic acid; (2S,3S,4S,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol Openeye Name: 3-[[2-[2-(3-carboxy-2,4,6-triiodo-anilino)-2-oxo-ethoxy]acetyl]amino]-2,4,6-triiodo-benzoic acid; (2S,3S,4S,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol CAS Name: 3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]-1-oxoethyl]amino]-2,4,6-triiodobenzoic acid; (2S,3S,4S,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol IUPAC Name: 3-[[2-[2-(3-carboxy-2,4,6-triiodoanilino)-2-oxoethoxy]acetyl]amino]-2,4,6-triiodobenzoic acid; (2S,3S,4S,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol Traditional Name: 3-[[2-[2-(3-carboxy-2,4,6-triiodo-anilino)-2-keto-ethoxy]acetyl]amino]-2,4,6-triiodo-benzoic acid; (2S,3S,4S,5R)-6-(methylamino)hexane-1,2,3,4,5-pentol Formula: C25H27I6N3O12 MolecularWeight: 1322.9216

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Descriptors Computed from Structure

Canonical SMILES:

CNCC(C(C(C(CO)O)O)O)O.C1=C(C(=C(C(=C1I)NC(=O)COCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I

Isomeric SMILES

CNC[C@H]([C@@H]([C@H]([C@H](CO)O)O)O)O.C1=C(C(=C(C(=C1I)NC(=O)COCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I

InChI

InChI=1S/C18H10I6N2O7.C7H17NO5/c19-5-1-7(21)15(13(23)11(5)17(29)30)25-9(27)3-33-4-10(28)26-16-8(22)2-6(20)12(14(16)24)18(31)32;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-2H,3-4H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.1/s1