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

Systemtic Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione Openeye Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione CAS Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-[2-[(4-methyl-2-pyrimidinyl)thio]ethyl]purine-2,6-dione IUPAC Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]purine-2,6-dione Traditional Name: 8-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-7-[2-[(4-methylpyrimidin-2-yl)thio]ethyl]xanthine Formula: C22H23N7O2S MolecularWeight: 449.52872

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NC=C1)SCCN2C3=C(N=C2N4CCC5=CC=CC=C5C4)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=NC(=NC=C1)SCCN2C3=C(N=C2N4CCC5=CC=CC=C5C4)N(C(=O)NC3=O)C

InChI

InChI=1S/C22H23N7O2S/c1-14-7-9-23-20(24-14)32-12-11-29-17-18(27(2)22(31)26-19(17)30)25-21(29)28-10-8-15-5-3-4-6-16(15)13-28/h3-7,9H,8,10-13H2,1-2H3,(H,26,30,31)