5-[[4,6-bis[3-[bis(3-amino-3-oxo-propyl)sulfamoyl]anilino]-1,3,5-triazin-2-yl]amino]-2-[4-[4-[4-[[4,6-bis[3-[bis(3-amino-3-oxo-propyl)sulfamoyl]anilino]-1,3,5-triazin-2-yl]amino]-2-sulfo-anilino]-2-(hydroxymethyl)phenyl]-3-(hydroxymethyl)anilino]benzenesulfonic acid

Structural Information

Molecular Formula

C₈₀H₉₂N₂₆O₂₄S₆

SMILES

C1=CC(=CC(=C1)S(=O)(=O)N(CCC(=O)N)CCC(=O)N)NC2=NC(=NC(=N2)NC3=CC(=C(C=C3)NC4=CC(=C(C=C4)C5=C(C=C(C=C5)NC6=C(C=C(C=C6)NC7=NC(=NC(=N7)NC8=CC(=CC=C8)S(=O)(=O)N(CCC(=O)N)CCC(=O)N)NC9=CC(=CC=C9)S(=O)(=O)N(CCC(=O)N)CCC(=O)N)S(=O)(=O)O)CO)CO)S(=O)(=O)O)NC1=CC(=CC=C1)S(=O)(=O)N(CCC(=O)N)CCC(=O)N

InChI

InChI=1S/C80H92N26O24S6/c81-67(109)21-29-103(30-22-68(82)110)131(117,118)57-9-1-5-49(39-57)91-75-97-76(92-50-6-2-10-58(40-50)132(119,120)104(31-23-69(83)111)32-24-70(84)112)100-79(99-75)95-55-15-19-63(65(43-55)135(125,126)127)89-53-13-17-61(47(37-53)45-107)62-18-14-54(38-48(62)46-108)90-64-20-16-56(44-66(64)136(128,129)130)96-80-101-77(93-51-7-3-11-59(41-51)133(121,122)105(33-25-71(85)113)34-26-72(86)114)98-78(102-80)94-52-8-4-12-60(42-52)134(123,124)106(35-27-73(87)115)36-28-74(88)116/h1-20,37-44,89-90,107-108H,21-36,45-46H2,(H2,81,109)(H2,82,110)(H2,83,111)(H2,84,112)(H2,85,113)(H2,86,114)(H2,87,115)(H2,88,116)(H,125,126,127)(H,128,129,130)(H3,91,92,95,97,99,100)(H3,93,94,96,98,101,102)

InChIKey

WDDMASGKKQTVHR-UHFFFAOYSA-N

Compound name

5-[[4,6-bis[3-[bis(3-amino-3-oxopropyl)sulfamoyl]anilino]-1,3,5-triazin-2-yl]amino]-2-[4-[4-[4-[[4,6-bis[3-[bis(3-amino-3-oxopropyl)sulfamoyl]anilino]-1,3,5-triazin-2-yl]amino]-2-sulfoanilino]-2-(hydroxymethyl)phenyl]-3-(hydroxymethyl)anilino]benzenesulfonic acid

Related CIDs

• CID 16131817