8-(azepan-1-yl)-1,3-dimethyl-7-[2-(4-methylphenyl)sulfanylethyl]purine-2,6-dione

Systemtic Name: 8-(azepan-1-yl)-1,3-dimethyl-7-[2-(4-methylphenyl)sulfanylethyl]purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-1,3-dimethyl-7-[2-(p-tolylsulfanyl)ethyl]purine-2,6-dione CAS Name: 8-(1-azepanyl)-1,3-dimethyl-7-[2-[(4-methylphenyl)thio]ethyl]purine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-1,3-dimethyl-7-[2-(4-methylphenyl)sulfanylethyl]purine-2,6-dione Traditional Name: 8-(azepan-1-yl)-1,3-dimethyl-7-[2-(p-tolylthio)ethyl]xanthine Formula: C22H29N5O2S MolecularWeight: 427.56296

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCN2C3=C(N=C2N4CCCCCC4)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC=C(C=C1)SCCN2C3=C(N=C2N4CCCCCC4)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C22H29N5O2S/c1-16-8-10-17(11-9-16)30-15-14-27-18-19(24(2)22(29)25(3)20(18)28)23-21(27)26-12-6-4-5-7-13-26/h8-11H,4-7,12-15H2,1-3H3