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

Systemtic Name: 8-(azepan-1-yl)-7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-1,3-dimethyl-purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 8-(1-azepanyl)-7-[2-[(4,6-dimethyl-2-pyrimidinyl)thio]ethyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 8-(azepan-1-yl)-7-[2-[(4,6-dimethylpyrimidin-2-yl)thio]ethyl]-1,3-dimethyl-xanthine Formula: C21H29N7O2S MolecularWeight: 443.56566

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SCCN2C3=C(N=C2N4CCCCCC4)N(C(=O)N(C3=O)C)C)C

Isomeric SMILES

CC1=CC(=NC(=N1)SCCN2C3=C(N=C2N4CCCCCC4)N(C(=O)N(C3=O)C)C)C

InChI

InChI=1S/C21H29N7O2S/c1-14-13-15(2)23-19(22-14)31-12-11-28-16-17(25(3)21(30)26(4)18(16)29)24-20(28)27-9-7-5-6-8-10-27/h13H,5-12H2,1-4H3