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

Systemtic Name: 8-(azepan-1-yl)-3-methyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione Openeye Name: 8-(azepan-1-yl)-3-methyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione CAS Name: 8-(1-azepanyl)-3-methyl-7-[2-[(4-methyl-2-pyrimidinyl)thio]ethyl]purine-2,6-dione IUPAC Name: 8-(azepan-1-yl)-3-methyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione Traditional Name: 8-(azepan-1-yl)-3-methyl-7-[2-[(4-methylpyrimidin-2-yl)thio]ethyl]xanthine Formula: C19H25N7O2S MolecularWeight: 415.5125

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NC=C1)SCCN2C3=C(N=C2N4CCCCCC4)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=NC(=NC=C1)SCCN2C3=C(N=C2N4CCCCCC4)N(C(=O)NC3=O)C

InChI

InChI=1S/C19H25N7O2S/c1-13-7-8-20-17(21-13)29-12-11-26-14-15(24(2)19(28)23-16(14)27)22-18(26)25-9-5-3-4-6-10-25/h7-8H,3-6,9-12H2,1-2H3,(H,23,27,28)