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

Systemtic Name: 1-[(3-chlorophenyl)methyl]-3,7-dimethyl-8-(2-morpholin-4-ium-4-ylethylamino)purine-2,6-dione Openeye Name: 1-[(3-chlorophenyl)methyl]-3,7-dimethyl-8-(2-morpholin-4-ium-4-ylethylamino)purine-2,6-dione CAS Name: 1-[(3-chlorophenyl)methyl]-3,7-dimethyl-8-[2-(4-morpholin-4-iumyl)ethylamino]purine-2,6-dione IUPAC Name: 1-[(3-chlorophenyl)methyl]-3,7-dimethyl-8-(2-morpholin-4-ium-4-ylethylamino)purine-2,6-dione Traditional Name: 1-(3-chlorobenzyl)-3,7-dimethyl-8-(2-morpholin-4-ium-4-ylethylamino)xanthine Formula: C20H26ClN6O3+ MolecularWeight: 433.91184

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(N=C1NCC[NH+]3CCOCC3)N(C(=O)N(C2=O)CC4=CC(=CC=C4)Cl)C

Isomeric SMILES

CN1C2=C(N=C1NCC[NH+]3CCOCC3)N(C(=O)N(C2=O)CC4=CC(=CC=C4)Cl)C

InChI

InChI=1S/C20H25ClN6O3/c1-24-16-17(23-19(24)22-6-7-26-8-10-30-11-9-26)25(2)20(29)27(18(16)28)13-14-4-3-5-15(21)12-14/h3-5,12H,6-11,13H2,1-2H3,(H,22,23)/p+1