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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCCCN2C3=C(N=C2N4CCCCCC4)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=CC=C(C=C1)SCCCN2C3=C(N=C2N4CCCCCC4)N(C(=O)NC3=O)C

InChI

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