3-[[4-(6-aminopurin-9-yl)phenyl]carbamoylamino]-N-[2,3-bis(oxidanyl)propyl]-5-(trifluoromethyl)benzamide

Systemtic Name: 3-[[4-(6-aminopurin-9-yl)phenyl]carbamoylamino]-N-[2,3-bis(oxidanyl)propyl]-5-(trifluoromethyl)benzamide Openeye Name: 3-[[4-(6-aminopurin-9-yl)phenyl]carbamoylamino]-N-(2,3-dihydroxypropyl)-5-(trifluoromethyl)benzamide CAS Name: 3-[[[4-(6-aminopurin-9-yl)anilino]-oxomethyl]amino]-N-(2,3-dihydroxypropyl)-5-(trifluoromethyl)benzamide IUPAC Name: 3-[[4-(6-aminopurin-9-yl)phenyl]carbamoylamino]-N-(2,3-dihydroxypropyl)-5-(trifluoromethyl)benzamide Traditional Name: 3-[(4-adenin-9-ylphenyl)carbamoylamino]-N-glyceryl-5-(trifluoromethyl)benzamide Formula: C23H21F3N8O4 MolecularWeight: 530.45925

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1NC(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(=O)NCC(CO)O)N3C=NC4=C3N=CN=C4N

Isomeric SMILES

C1=CC(=CC=C1NC(=O)NC2=CC(=CC(=C2)C(F)(F)F)C(=O)NCC(CO)O)N3C=NC4=C3N=CN=C4N

InChI

InChI=1S/C23H21F3N8O4/c24-23(25,26)13-5-12(21(37)28-8-17(36)9-35)6-15(7-13)33-22(38)32-14-1-3-16(4-2-14)34-11-31-18-19(27)29-10-30-20(18)34/h1-7,10-11,17,35-36H,8-9H2,(H,28,37)(H2,27,29,30)(H2,32,33,38)