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

Systemtic Name: 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-(2-morpholin-4-ium-4-ylethylsulfanyl)purine-2,6-dione Openeye Name: 1,3-dimethyl-8-(2-morpholin-4-ium-4-ylethylsulfanyl)-7-(m-tolylmethyl)purine-2,6-dione CAS Name: 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-[2-(4-morpholin-4-iumyl)ethylthio]purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[(3-methylphenyl)methyl]-8-(2-morpholin-4-ium-4-ylethylsulfanyl)purine-2,6-dione Traditional Name: 1,3-dimethyl-7-(3-methylbenzyl)-8-(2-morpholin-4-ium-4-ylethylthio)xanthine Formula: C21H28N5O3S+ MolecularWeight: 430.54372

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC=C1)CN2C3=C(N=C2SCC[NH+]4CCOCC4)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC(=CC=C1)CN2C3=C(N=C2SCC[NH+]4CCOCC4)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C21H27N5O3S/c1-15-5-4-6-16(13-15)14-26-17-18(23(2)21(28)24(3)19(17)27)22-20(26)30-12-9-25-7-10-29-11-8-25/h4-6,13H,7-12,14H2,1-3H3/p+1