2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)-4-[2-(4-phosphonooxyphenyl)ethylcarbamothioylamino]benzoic acid

Systemtic Name: 2-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)-4-[2-(4-phosphonooxyphenyl)ethylcarbamothioylamino]benzoic acid Openeye Name: 2-(3-hydroxy-6-oxo-xanthen-9-yl)-4-[2-(4-phosphonooxyphenyl)ethylcarbamothioylamino]benzoic acid CAS Name: 2-(3-hydroxy-6-oxo-9-xanthenyl)-4-[[[2-(4-phosphonooxyphenyl)ethylamino]-sulfanylidenemethyl]amino]benzoic acid IUPAC Name: 2-(3-hydroxy-6-oxoxanthen-9-yl)-4-[2-(4-phosphonooxyphenyl)ethylcarbamothioylamino]benzoic acid Traditional Name: 2-(3-hydroxy-6-keto-xanthen-9-yl)-4-[2-(4-phosphonooxyphenyl)ethylthiocarbamoylamino]benzoic acid Formula: C29H23N2O9PS MolecularWeight: 606.539681

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CCNC(=S)NC2=CC(=C(C=C2)C(=O)O)C3=C4C=CC(=O)C=C4OC5=C3C=CC(=C5)O)OP(=O)(O)O

Isomeric SMILES

C1=CC(=CC=C1CCNC(=S)NC2=CC(=C(C=C2)C(=O)O)C3=C4C=CC(=O)C=C4OC5=C3C=CC(=C5)O)OP(=O)(O)O

InChI

InChI=1S/C29H23N2O9PS/c32-18-4-9-22-25(14-18)39-26-15-19(33)5-10-23(26)27(22)24-13-17(3-8-21(24)28(34)35)31-29(42)30-12-11-16-1-6-20(7-2-16)40-41(36,37)38/h1-10,13-15,32H,11-12H2,(H,34,35)(H2,30,31,42)(H2,36,37,38)