6-[[3-carboxy-4-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)phenyl]carbamothioylamino]hexyl (6-oxidanylhexylamino)methyl phosphate

Systemtic Name: 6-[[3-carboxy-4-(3-oxidanyl-6-oxidanylidene-xanthen-9-yl)phenyl]carbamothioylamino]hexyl (6-oxidanylhexylamino)methyl phosphate Openeye Name: 6-[[3-carboxy-4-(3-hydroxy-6-oxo-xanthen-9-yl)phenyl]carbamothioylamino]hexyl (6-hydroxyhexylamino)methyl phosphate CAS Name: 6-[[[3-carboxy-4-(3-hydroxy-6-oxo-9-xanthenyl)anilino]-sulfanylidenemethyl]amino]hexyl (6-hydroxyhexylamino)methyl phosphate IUPAC Name: 6-[[3-carboxy-4-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]carbamothioylamino]hexyl (6-hydroxyhexylamino)methyl phosphate Traditional Name: 6-[[3-carboxy-4-(3-hydroxy-6-keto-xanthen-9-yl)phenyl]thiocarbamoylamino]hexyl (6-hydroxyhexylamino)methyl phosphate Formula: C34H41N3O10PS- MolecularWeight: 714.742201

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1NC(=S)NCCCCCCOP(=O)([O-])OCNCCCCCCO)C(=O)O)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O

Isomeric SMILES

C1=CC(=C(C=C1NC(=S)NCCCCCCOP(=O)([O-])OCNCCCCCCO)C(=O)O)C2=C3C=CC(=O)C=C3OC4=C2C=CC(=C4)O

InChI

InChI=1S/C34H42N3O10PS/c38-17-7-3-1-5-15-35-22-46-48(43,44)45-18-8-4-2-6-16-36-34(49)37-23-9-12-26(29(19-23)33(41)42)32-27-13-10-24(39)20-30(27)47-31-21-25(40)11-14-28(31)32/h9-14,19-21,35,38-39H,1-8,15-18,22H2,(H,41,42)(H,43,44)(H2,36,37,49)/p-1