3-[[1,3-dimethyl-2,6-bis(oxidanylidene)-7H-purin-8-yl]amino]propyl 2-fluoranylbenzoate

Systemtic Name: 3-[[1,3-dimethyl-2,6-bis(oxidanylidene)-7H-purin-8-yl]amino]propyl 2-fluoranylbenzoate Openeye Name: 3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)amino]propyl 2-fluorobenzoate CAS Name: 2-fluorobenzoic acid 3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)amino]propyl ester IUPAC Name: 3-[(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)amino]propyl 2-fluorobenzoate Traditional Name: 2-fluorobenzoic acid 3-[(2,6-diketo-1,3-dimethyl-7H-purin-8-yl)amino]propyl ester Formula: C17H18FN5O4 MolecularWeight: 375.354323

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)NCCCOC(=O)C3=CC=CC=C3F

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)NCCCOC(=O)C3=CC=CC=C3F

InChI

InChI=1S/C17H18FN5O4/c1-22-13-12(14(24)23(2)17(22)26)20-16(21-13)19-8-5-9-27-15(25)10-6-3-4-7-11(10)18/h3-4,6-7H,5,8-9H2,1-2H3,(H2,19,20,21)