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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SCCCN2C3=C(N=C2N4CCCCCC4)N(C(=O)NC3=O)C)C

Isomeric SMILES

CC1=CC(=NC(=N1)SCCCN2C3=C(N=C2N4CCCCCC4)N(C(=O)NC3=O)C)C

InChI

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