[9-[4-[[4-[1,2-bis(oxidanyl)ethyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]-methyl-carbamic acid

Systemtic Name: [9-[4-[[4-[1,2-bis(oxidanyl)ethyl]-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]-methyl-carbamic acid Openeye Name: [9-[4-[[4-(1,2-dihydroxyethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]-methyl-carbamic acid CAS Name: [9-[4-[[[4-(1,2-dihydroxyethyl)-3-(trifluoromethyl)anilino]-oxomethyl]amino]phenyl]-6-purinyl]-methylcarbamic acid IUPAC Name: [9-[4-[[4-(1,2-dihydroxyethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]-methylcarbamic acid Traditional Name: [9-[4-[[4-(1,2-dihydroxyethyl)-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]purin-6-yl]-methyl-carbamic acid Formula: C23H20F3N7O5 MolecularWeight: 531.44401

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Descriptors Computed from Structure

Canonical SMILES:

CN(C1=NC=NC2=C1N=CN2C3=CC=C(C=C3)NC(=O)NC4=CC(=C(C=C4)C(CO)O)C(F)(F)F)C(=O)O

Isomeric SMILES

CN(C1=NC=NC2=C1N=CN2C3=CC=C(C=C3)NC(=O)NC4=CC(=C(C=C4)C(CO)O)C(F)(F)F)C(=O)O

InChI

InChI=1S/C23H20F3N7O5/c1-32(22(37)38)19-18-20(28-10-27-19)33(11-29-18)14-5-2-12(3-6-14)30-21(36)31-13-4-7-15(17(35)9-34)16(8-13)23(24,25)26/h2-8,10-11,17,34-35H,9H2,1H3,(H,37,38)(H2,30,31,36)