7-[(3-bromophenyl)methyl]-3-methyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)purine-2,6-dione

Systemtic Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)purine-2,6-dione Openeye Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)purine-2,6-dione CAS Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-[2-(4-morpholin-4-iumyl)ethylthio]purine-2,6-dione IUPAC Name: 7-[(3-bromophenyl)methyl]-3-methyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)purine-2,6-dione Traditional Name: 7-(3-bromobenzyl)-3-methyl-8-(2-morpholin-4-ium-4-ylethylthio)xanthine Formula: C19H23BrN5O3S+ MolecularWeight: 481.38662

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC[NH+]3CCOCC3)CC4=CC(=CC=C4)Br

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)SCC[NH+]3CCOCC3)CC4=CC(=CC=C4)Br

InChI

InChI=1S/C19H22BrN5O3S/c1-23-16-15(17(26)22-18(23)27)25(12-13-3-2-4-14(20)11-13)19(21-16)29-10-7-24-5-8-28-9-6-24/h2-4,11H,5-10,12H2,1H3,(H,22,26,27)/p+1