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

Systemtic Name: 8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-7-[2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-propyl]purine-2,6-dione Openeye Name: 8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-7-[2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-propyl]purine-2,6-dione CAS Name: 8-[4-(4-methoxyphenyl)-1-piperazinyl]-3-methyl-7-[2-methyl-3-[(4-methyl-2-pyrimidinyl)thio]propyl]purine-2,6-dione IUPAC Name: 8-[4-(4-methoxyphenyl)piperazin-1-yl]-3-methyl-7-[2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropyl]purine-2,6-dione Traditional Name: 8-[4-(4-methoxyphenyl)piperazino]-3-methyl-7-[2-methyl-3-[(4-methylpyrimidin-2-yl)thio]propyl]xanthine Formula: C26H32N8O3S MolecularWeight: 536.64908

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NC=C1)SCC(C)CN2C3=C(N=C2N4CCN(CC4)C5=CC=C(C=C5)OC)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=NC(=NC=C1)SCC(C)CN2C3=C(N=C2N4CCN(CC4)C5=CC=C(C=C5)OC)N(C(=O)NC3=O)C

InChI

InChI=1S/C26H32N8O3S/c1-17(16-38-24-27-10-9-18(2)28-24)15-34-21-22(31(3)26(36)30-23(21)35)29-25(34)33-13-11-32(12-14-33)19-5-7-20(37-4)8-6-19/h5-10,17H,11-16H2,1-4H3,(H,30,35,36)