8-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]sulfanyl-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione

Systemtic Name: 8-[2-(azepan-1-yl)-2-oxidanylidene-ethyl]sulfanyl-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione Openeye Name: 8-[2-(azepan-1-yl)-2-oxo-ethyl]sulfanyl-1,3-dimethyl-7-(p-tolylmethyl)purine-2,6-dione CAS Name: 8-[[2-(1-azepanyl)-2-oxoethyl]thio]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione IUPAC Name: 8-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione Traditional Name: 8-[[2-(azepan-1-yl)-2-keto-ethyl]thio]-1,3-dimethyl-7-(4-methylbenzyl)xanthine Formula: C23H29N5O3S MolecularWeight: 455.57306

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CN2C3=C(N=C2SCC(=O)N4CCCCCC4)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=CC=C(C=C1)CN2C3=C(N=C2SCC(=O)N4CCCCCC4)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C23H29N5O3S/c1-16-8-10-17(11-9-16)14-28-19-20(25(2)23(31)26(3)21(19)30)24-22(28)32-15-18(29)27-12-6-4-5-7-13-27/h8-11H,4-7,12-15H2,1-3H3