2-[(E)-2-[4-[[4-(1-oxidanylpropan-2-ylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfo-phenyl]ethenyl]-5-[[4-(1-oxidanylpropan-2-ylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

Systemtic Name: 2-[(E)-2-[4-[[4-(1-oxidanylpropan-2-ylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfo-phenyl]ethenyl]-5-[[4-(1-oxidanylpropan-2-ylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid Openeye Name: 2-[(E)-2-[4-[[4-[(2-hydroxy-1-methyl-ethyl)amino]-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfo-phenyl]vinyl]-5-[[4-[(2-hydroxy-1-methyl-ethyl)amino]-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid CAS Name: 2-[(E)-2-[4-[[4-(1-hydroxypropan-2-ylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-(1-hydroxypropan-2-ylamino)-6-[2-(trioxidanylthio)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid IUPAC Name: 2-[(E)-2-[4-[[4-(1-hydroxypropan-2-ylamino)-6-(2-sulfoethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-5-[[4-(1-hydroxypropan-2-ylamino)-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid Traditional Name: 2-[(E)-2-[4-[[4-[(2-hydroxy-1-methyl-ethyl)amino]-6-(2-sulfoethylamino)-s-triazin-2-yl]amino]-2-sulfo-phenyl]vinyl]-5-[[4-[(2-hydroxy-1-methyl-ethyl)amino]-6-[2-(trioxidanylthio)ethylamino]-s-triazin-2-yl]amino]besylic acid Formula: C30H40N12O14S4 MolecularWeight: 920.9706

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Descriptors Computed from Structure

Canonical SMILES:

CC(CO)NC1=NC(=NC(=N1)NCCSOOO)NC2=CC(=C(C=C2)C=CC3=C(C=C(C=C3)NC4=NC(=NC(=N4)NC(C)CO)NCCS(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

Isomeric SMILES

CC(CO)NC1=NC(=NC(=N1)NCCSOOO)NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)NC4=NC(=NC(=N4)NC(C)CO)NCCS(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C30H40N12O14S4/c1-17(15-43)33-27-37-25(31-9-11-57-56-55-45)39-29(41-27)35-21-7-5-19(23(13-21)59(49,50)51)3-4-20-6-8-22(14-24(20)60(52,53)54)36-30-40-26(32-10-12-58(46,47)48)38-28(42-30)34-18(2)16-44/h3-8,13-14,17-18,43-45H,9-12,15-16H2,1-2H3,(H,46,47,48)(H,49,50,51)(H,52,53,54)(H3,31,33,35,37,39,41)(H3,32,34,36,38,40,42)/b4-3+