8-(3,4-dihydro-1H-isoquinolin-2-yl)-7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-purine-2,6-dione

Systemtic Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methyl-purine-2,6-dione CAS Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-7-[2-[(4,6-dimethyl-2-pyrimidinyl)thio]ethyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-7-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]-3-methylpurine-2,6-dione Traditional Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-7-[2-[(4,6-dimethylpyrimidin-2-yl)thio]ethyl]-3-methyl-xanthine Formula: C23H25N7O2S MolecularWeight: 463.5553

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=NC(=N1)SCCN2C3=C(N=C2N4CCC5=CC=CC=C5C4)N(C(=O)NC3=O)C)C

Isomeric SMILES

CC1=CC(=NC(=N1)SCCN2C3=C(N=C2N4CCC5=CC=CC=C5C4)N(C(=O)NC3=O)C)C

InChI

InChI=1S/C23H25N7O2S/c1-14-12-15(2)25-21(24-14)33-11-10-30-18-19(28(3)23(32)27-20(18)31)26-22(30)29-9-8-16-6-4-5-7-17(16)13-29/h4-7,12H,8-11,13H2,1-3H3,(H,27,31,32)