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

Systemtic Name: 8-(azepan-1-yl)-7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-purine-2,6-dione CAS Name: 8-(1-azepanyl)-7-[2-[(4,6-dimethyl-2-pyrimidinyl)thio]ethyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methylpurine-2,6-dione Traditional Name: 8-(azepan-1-yl)-7-[2-[(4,6-dimethylpyrimidin-2-yl)thio]ethyl]-3-methyl-xanthine Formula: C20H27N7O2S MolecularWeight: 429.53908

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SCCN2C3=C(N=C2N4CCCCCC4)N(C(=O)NC3=O)C)C

Isomeric SMILES

CC1=CC(=NC(=N1)SCCN2C3=C(N=C2N4CCCCCC4)N(C(=O)NC3=O)C)C

InChI

InChI=1S/C20H27N7O2S/c1-13-12-14(2)22-18(21-13)30-11-10-27-15-16(25(3)20(29)24-17(15)28)23-19(27)26-8-6-4-5-7-9-26/h12H,4-11H2,1-3H3,(H,24,28,29)