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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NC=C1)SCCN2C3=C(N=C2N4CCC5=CC=CC=C5C4)N(C(=O)N(C3=O)C)C

Isomeric SMILES

CC1=NC(=NC=C1)SCCN2C3=C(N=C2N4CCC5=CC=CC=C5C4)N(C(=O)N(C3=O)C)C

InChI

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