7-[(3-fluorophenyl)methyl]-1,3-dimethyl-8-(2-morpholin-4-ium-4-ylethylamino)purine-2,6-dione

Systemtic Name: 7-[(3-fluorophenyl)methyl]-1,3-dimethyl-8-(2-morpholin-4-ium-4-ylethylamino)purine-2,6-dione Openeye Name: 7-[(3-fluorophenyl)methyl]-1,3-dimethyl-8-(2-morpholin-4-ium-4-ylethylamino)purine-2,6-dione CAS Name: 7-[(3-fluorophenyl)methyl]-1,3-dimethyl-8-[2-(4-morpholin-4-iumyl)ethylamino]purine-2,6-dione IUPAC Name: 7-[(3-fluorophenyl)methyl]-1,3-dimethyl-8-(2-morpholin-4-ium-4-ylethylamino)purine-2,6-dione Traditional Name: 7-(3-fluorobenzyl)-1,3-dimethyl-8-(2-morpholin-4-ium-4-ylethylamino)xanthine Formula: C20H26FN6O3+ MolecularWeight: 417.457243

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCC[NH+]3CCOCC3)CC4=CC(=CC=C4)F

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCC[NH+]3CCOCC3)CC4=CC(=CC=C4)F

InChI

InChI=1S/C20H25FN6O3/c1-24-17-16(18(28)25(2)20(24)29)27(13-14-4-3-5-15(21)12-14)19(23-17)22-6-7-26-8-10-30-11-9-26/h3-5,12H,6-11,13H2,1-2H3,(H,22,23)/p+1