3-methyl-8-(4-methylpyrimidin-2-yl)sulfanyl-7-(3-phenylpropyl)purine-2,6-dione

Systemtic Name: 3-methyl-8-(4-methylpyrimidin-2-yl)sulfanyl-7-(3-phenylpropyl)purine-2,6-dione Openeye Name: 3-methyl-8-(4-methylpyrimidin-2-yl)sulfanyl-7-(3-phenylpropyl)purine-2,6-dione CAS Name: 3-methyl-8-[(4-methyl-2-pyrimidinyl)thio]-7-(3-phenylpropyl)purine-2,6-dione IUPAC Name: 3-methyl-8-(4-methylpyrimidin-2-yl)sulfanyl-7-(3-phenylpropyl)purine-2,6-dione Traditional Name: 3-methyl-8-[(4-methylpyrimidin-2-yl)thio]-7-(3-phenylpropyl)xanthine Formula: C20H20N6O2S MolecularWeight: 408.4768

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NC=C1)SC2=NC3=C(N2CCCC4=CC=CC=C4)C(=O)NC(=O)N3C

Isomeric SMILES

CC1=NC(=NC=C1)SC2=NC3=C(N2CCCC4=CC=CC=C4)C(=O)NC(=O)N3C

InChI

InChI=1S/C20H20N6O2S/c1-13-10-11-21-18(22-13)29-20-23-16-15(17(27)24-19(28)25(16)2)26(20)12-6-9-14-7-4-3-5-8-14/h3-5,7-8,10-11H,6,9,12H2,1-2H3,(H,24,27,28)