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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NC=C1)SCCN2C3=C(N=C2N4CCCCCC4)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=NC(=NC=C1)SCCN2C3=C(N=C2N4CCCCCC4)N(C(=O)N(C3=O)C)C

InChI

InChI=1S/C20H27N7O2S/c1-14-8-9-21-18(22-14)30-13-12-27-15-16(24(2)20(29)25(3)17(15)28)23-19(27)26-10-6-4-5-7-11-26/h8-9H,4-7,10-13H2,1-3H3