2-[(E)-2-[4-[[4-[3,4-bis(oxidanyl)butylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinooxy-phenyl]ethenyl]-5-[[4-[2,3-bis(oxidanyl)propylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

Systemtic Name: 2-[(E)-2-[4-[[4-[3,4-bis(oxidanyl)butylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinooxy-phenyl]ethenyl]-5-[[4-[2,3-bis(oxidanyl)propylamino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid Openeye Name: 2-[(E)-2-[4-[[4-(3,4-dihydroxybutylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinooxy-phenyl]vinyl]-5-[[4-(2,3-dihydroxypropylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid CAS Name: 2-[(E)-2-[4-[[4-(3,4-dihydroxybutylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]-5-[[4-(2,3-dihydroxypropylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid IUPAC Name: 2-[(E)-2-[4-[[4-(3,4-dihydroxybutylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfinooxyphenyl]ethenyl]-5-[[4-(2,3-dihydroxypropylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid Traditional Name: 2-[(E)-2-[4-[[4-(3,4-dihydroxybutylamino)-6-(2-sulfoethylamino)-s-triazin-2-yl]amino]-2-sulfinooxy-phenyl]vinyl]-5-[[4-(glycerylamino)-6-(2-sulfoethylamino)-s-triazin-2-yl]amino]besylic acid Formula: C31H42N12O16S4 MolecularWeight: 966.99598

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=C(C=C1NC2=NC(=NC(=N2)NCCS(=O)(=O)O)NCCC(CO)O)OS(=O)O)C=CC3=C(C=C(C=C3)NC4=NC(=NC(=N4)NCC(CO)O)NCCS(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

C1=CC(=C(C=C1NC2=NC(=NC(=N2)NCCS(=O)(=O)O)NCCC(CO)O)OS(=O)O)/C=C/C3=C(C=C(C=C3)NC4=NC(=NC(=N4)NCC(CO)O)NCCS(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C31H42N12O16S4/c44-16-22(46)7-8-32-26-38-27(33-9-11-61(50,51)52)41-30(40-26)36-20-5-3-18(24(13-20)59-60(48)49)1-2-19-4-6-21(14-25(19)63(56,57)58)37-31-42-28(34-10-12-62(53,54)55)39-29(43-31)35-15-23(47)17-45/h1-6,13-14,22-23,44-47H,7-12,15-17H2,(H,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H3,32,33,36,38,40,41)(H3,34,35,37,39,42,43)/b2-1+