2-azanyl-3-[2-(1-azanylbutyl)-4-[3,5-bis(iodanyl)-4-oxidanyl-phenoxy]-3,5-bis(iodanyl)phenyl]propanoic acid; 2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid

Systemtic Name: 2-azanyl-3-[2-(1-azanylbutyl)-4-[3,5-bis(iodanyl)-4-oxidanyl-phenoxy]-3,5-bis(iodanyl)phenyl]propanoic acid; 2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methyl-methyl-amino]phenyl]carbonylamino]pentanedioic acid Openeye Name: 2-amino-3-[2-(1-aminobutyl)-4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]propanoic acid; 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]pentanedioic acid CAS Name: 2-amino-3-[2-(1-aminobutyl)-4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid; 2-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]phenyl]-oxomethyl]amino]pentanedioic acid IUPAC Name: 2-amino-3-[2-(1-aminobutyl)-4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid; 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid Traditional Name: 2-amino-3-[2-(1-aminobutyl)-4-(4-hydroxy-3,5-diiodo-phenoxy)-3,5-diiodo-phenyl]propionic acid; 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methyl-amino]benzoyl]amino]glutaric acid Formula: C39H42I4N10O9 MolecularWeight: 1302.43026

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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C1=C(C(=C(C=C1CC(C(=O)O)N)I)OC2=CC(=C(C(=C2)I)O)I)I)N.CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O

Isomeric SMILES

CCCC(C1=C(C(=C(C=C1CC(C(=O)O)N)I)OC2=CC(=C(C(=C2)I)O)I)I)N.CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O

InChI

InChI=1S/C20H22N8O5.C19H20I4N2O4/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30;1-2-3-13(24)15-8(5-14(25)19(27)28)4-12(22)18(16(15)23)29-9-6-10(20)17(26)11(21)7-9/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27);4,6-7,13-14,26H,2-3,5,24-25H2,1H3,(H,27,28)