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

Systemtic Name: 3-methyl-7-[2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-propyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione Openeye Name: 3-methyl-7-[2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-propyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione CAS Name: 3-methyl-7-[2-methyl-3-[(4-methyl-2-pyrimidinyl)thio]propyl]-8-(4-methyl-1-piperazinyl)purine-2,6-dione IUPAC Name: 3-methyl-7-[2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione Traditional Name: 3-methyl-7-[2-methyl-3-[(4-methylpyrimidin-2-yl)thio]propyl]-8-(4-methylpiperazino)xanthine Formula: C20H28N8O2S MolecularWeight: 444.55372

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NC=C1)SCC(C)CN2C3=C(N=C2N4CCN(CC4)C)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=NC(=NC=C1)SCC(C)CN2C3=C(N=C2N4CCN(CC4)C)N(C(=O)NC3=O)C

InChI

InChI=1S/C20H28N8O2S/c1-13(12-31-18-21-6-5-14(2)22-18)11-28-15-16(26(4)20(30)24-17(15)29)23-19(28)27-9-7-25(3)8-10-27/h5-6,13H,7-12H2,1-4H3,(H,24,29,30)