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

Systemtic Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-(2-morpholin-4-ium-4-ylethylsulfanyl)purine-2,6-dione Openeye Name: 3-methyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-[2-(4-morpholin-4-iumyl)ethylthio]purine-2,6-dione IUPAC Name: 3-methyl-7-[(3-methylphenyl)methyl]-8-(2-morpholin-4-ium-4-ylethylsulfanyl)purine-2,6-dione Traditional Name: 3-methyl-7-(3-methylbenzyl)-8-(2-morpholin-4-ium-4-ylethylthio)xanthine Formula: C20H26N5O3S+ MolecularWeight: 416.51714

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(N=C2SCC[NH+]4CCOCC4)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2SCC[NH+]4CCOCC4)N(C(=O)NC3=O)C

InChI

InChI=1S/C20H25N5O3S/c1-14-4-3-5-15(12-14)13-25-16-17(23(2)19(27)22-18(16)26)21-20(25)29-11-8-24-6-9-28-10-7-24/h3-5,12H,6-11,13H2,1-2H3,(H,22,26,27)/p+1