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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NC=C1)SCC(C)CN2C3=C(N=C2N4CCCCCC4)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=NC(=NC=C1)SCC(C)CN2C3=C(N=C2N4CCCCCC4)N(C(=O)NC3=O)C

InChI

InChI=1S/C21H29N7O2S/c1-14(13-31-19-22-9-8-15(2)23-19)12-28-16-17(26(3)21(30)25-18(16)29)24-20(28)27-10-6-4-5-7-11-27/h8-9,14H,4-7,10-13H2,1-3H3,(H,25,29,30)