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

Systemtic Name: 7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-propyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione Openeye Name: 7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-propyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione CAS Name: 7-[3-[(4,6-dimethyl-2-pyrimidinyl)thio]-2-methylpropyl]-3-methyl-8-(4-methyl-1-piperazinyl)purine-2,6-dione IUPAC Name: 7-[3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methylpropyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione Traditional Name: 7-[3-[(4,6-dimethylpyrimidin-2-yl)thio]-2-methyl-propyl]-3-methyl-8-(4-methylpiperazino)xanthine Formula: C21H30N8O2S MolecularWeight: 458.5803

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SCC(C)CN2C3=C(N=C2N4CCN(CC4)C)N(C(=O)NC3=O)C)C

Isomeric SMILES

CC1=CC(=NC(=N1)SCC(C)CN2C3=C(N=C2N4CCN(CC4)C)N(C(=O)NC3=O)C)C

InChI

InChI=1S/C21H30N8O2S/c1-13(12-32-19-22-14(2)10-15(3)23-19)11-29-16-17(27(5)21(31)25-18(16)30)24-20(29)28-8-6-26(4)7-9-28/h10,13H,6-9,11-12H2,1-5H3,(H,25,30,31)