8-(azepan-1-yl)-7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-propyl]-3-methyl-purine-2,6-dione

Systemtic Name: 8-(azepan-1-yl)-7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-propyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-propyl]-3-methyl-purine-2,6-dione CAS Name: 8-(1-azepanyl)-7-[3-[(4,6-dimethyl-2-pyrimidinyl)thio]-2-methylpropyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methylpurine-2,6-dione Traditional Name: 8-(azepan-1-yl)-7-[3-[(4,6-dimethylpyrimidin-2-yl)thio]-2-methyl-propyl]-3-methyl-xanthine Formula: C22H31N7O2S MolecularWeight: 457.59224

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SCC(C)CN2C3=C(N=C2N4CCCCCC4)N(C(=O)NC3=O)C)C

Isomeric SMILES

CC1=CC(=NC(=N1)SCC(C)CN2C3=C(N=C2N4CCCCCC4)N(C(=O)NC3=O)C)C

InChI

InChI=1S/C22H31N7O2S/c1-14(13-32-20-23-15(2)11-16(3)24-20)12-29-17-18(27(4)22(31)26-19(17)30)25-21(29)28-9-7-5-6-8-10-28/h11,14H,5-10,12-13H2,1-4H3,(H,26,30,31)