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

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

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Descriptors Computed from Structure

Canonical SMILES:

CN(CCS(=O)(=O)O)C1=NC(=NC(=N1)NCC(CO)O)NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)NC4=NC(=NC(=N4)NCC(CO)O)NCCS(=O)(=O)O)OS(=O)O)S(=O)(=O)O

Isomeric SMILES

CN(CCS(=O)(=O)O)C1=NC(=NC(=N1)NCC(CO)O)NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)NC4=NC(=NC(=N4)NCC(CO)O)NCCS(=O)(=O)O)OS(=O)O)S(=O)(=O)O

InChI

InChI=1S/C31H42N12O16S4/c1-43(9-11-62(53,54)55)31-41-28(34-15-23(47)17-45)40-30(42-31)36-21-7-5-19(25(13-21)63(56,57)58)3-2-18-4-6-20(12-24(18)59-60(48)49)35-29-38-26(32-8-10-61(50,51)52)37-27(39-29)33-14-22(46)16-44/h2-7,12-13,22-23,44-47H,8-11,14-17H2,1H3,(H,48,49)(H,50,51,52)(H,53,54,55)(H,56,57,58)(H2,34,36,40,41,42)(H3,32,33,35,37,38,39)/b3-2+