1-[3-[1,2-bis(oxidanyl)ethyl]-5-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea

Systemtic Name: 1-[3-[1,2-bis(oxidanyl)ethyl]-5-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea Openeye Name: 1-[3-(1,2-dihydroxyethyl)-5-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea CAS Name: 1-[3-(1,2-dihydroxyethyl)-5-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)-9-purinyl]phenyl]urea IUPAC Name: 1-[3-(1,2-dihydroxyethyl)-5-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea Traditional Name: 1-[3-(1,2-dihydroxyethyl)-5-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea Formula: C22H20F3N7O3 MolecularWeight: 487.43451

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Descriptors Computed from Structure

Canonical SMILES:

CNC1=NC=NC2=C1N=CN2C3=CC=C(C=C3)NC(=O)NC4=CC(=CC(=C4)C(F)(F)F)C(CO)O

Isomeric SMILES

CNC1=NC=NC2=C1N=CN2C3=CC=C(C=C3)NC(=O)NC4=CC(=CC(=C4)C(F)(F)F)C(CO)O

InChI

InChI=1S/C22H20F3N7O3/c1-26-19-18-20(28-10-27-19)32(11-29-18)16-4-2-14(3-5-16)30-21(35)31-15-7-12(17(34)9-33)6-13(8-15)22(23,24)25/h2-8,10-11,17,33-34H,9H2,1H3,(H,26,27,28)(H2,30,31,35)