(2E)-3-[4-[[5-[[4-[(2-azanyl-7H-purin-6-yl)oxymethyl]phenyl]carbamoyl]pyridin-2-yl]-methyl-amino]-4-oxidanylidene-butyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfo-indol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-indole-5-sulfonic acid

Systemtic Name: (2E)-3-[4-[[5-[[4-[(2-azanyl-7H-purin-6-yl)oxymethyl]phenyl]carbamoyl]pyridin-2-yl]-methyl-amino]-4-oxidanylidene-butyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfo-indol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-indole-5-sulfonic acid Openeye Name: (2E)-3-[4-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]carbamoyl]-2-pyridyl]-methyl-amino]-4-oxo-butyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfo-indol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-indoline-5-sulfonic acid CAS Name: (2E)-3-[4-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]anilino]-oxomethyl]-2-pyridinyl]-methylamino]-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfo-2-indol-1-iumyl)penta-2,4-dienylidene]-3-methyl-5-indolesulfonic acid IUPAC Name: (2E)-3-[4-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]carbamoyl]pyridin-2-yl]-methylamino]-4-oxobutyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfoindol-1-ium-2-yl)penta-2,4-dienylidene]-3-methylindole-5-sulfonic acid Traditional Name: (2E)-3-[4-[[5-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]carbamoyl]-2-pyridyl]-methyl-amino]-4-keto-butyl]-1-ethyl-2-[(2E,4E)-5-(1-ethyl-3,3-dimethyl-5-sulfo-indol-1-ium-2-yl)penta-2,4-dienylidene]-3-methyl-indoline-5-sulfonic acid Formula: C51H55N10O9S2+ MolecularWeight: 1016.174

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C2=C(C=C(C=C2)S(=O)(=O)O)C(C1=CC=CC=CC3=[N+](C4=C(C3(C)C)C=C(C=C4)S(=O)(=O)O)CC)(C)CCCC(=O)N(C)C5=NC=C(C=C5)C(=O)NC6=CC=C(C=C6)COC7=NC(=NC8=C7NC=N8)N

Isomeric SMILES

CCN\1C2=C(C=C(C=C2)S(=O)(=O)O)C(/C1=C\C=C\C=C\C3=[N+](C4=C(C3(C)C)C=C(C=C4)S(=O)(=O)O)CC)(C)CCCC(=O)N(C)C5=NC=C(C=C5)C(=O)NC6=CC=C(C=C6)COC7=NC(=NC8=C7NC=N8)N

InChI

InChI=1S/C51H54N10O9S2/c1-7-60-39-23-21-35(71(64,65)66)27-37(39)50(3,4)41(60)13-10-9-11-14-42-51(5,38-28-36(72(67,68)69)22-24-40(38)61(42)8-2)26-12-15-44(62)59(6)43-25-18-33(29-53-43)47(63)56-34-19-16-32(17-20-34)30-70-48-45-46(55-31-54-45)57-49(52)58-48/h9-11,13-14,16-25,27-29,31H,7-8,12,15,26,30H2,1-6H3,(H5-,52,54,55,56,57,58,63,64,65,66,67,68,69)/p+1