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

Systemtic Name: 3-methyl-7-[2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-propyl]-8-piperidin-1-yl-purine-2,6-dione Openeye Name: 3-methyl-7-[2-methyl-3-(4-methylpyrimidin-2-yl)sulfanyl-propyl]-8-(1-piperidyl)purine-2,6-dione CAS Name: 3-methyl-7-[2-methyl-3-[(4-methyl-2-pyrimidinyl)thio]propyl]-8-(1-piperidinyl)purine-2,6-dione IUPAC Name: 3-methyl-7-[2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylpropyl]-8-piperidin-1-ylpurine-2,6-dione Traditional Name: 3-methyl-7-[2-methyl-3-[(4-methylpyrimidin-2-yl)thio]propyl]-8-piperidino-xanthine Formula: C20H27N7O2S MolecularWeight: 429.53908

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=NC(=NC=C1)SCC(C)CN2C3=C(N=C2N4CCCCC4)N(C(=O)NC3=O)C

Isomeric SMILES

CC1=NC(=NC=C1)SCC(C)CN2C3=C(N=C2N4CCCCC4)N(C(=O)NC3=O)C

InChI

InChI=1S/C20H27N7O2S/c1-13(12-30-18-21-8-7-14(2)22-18)11-27-15-16(25(3)20(29)24-17(15)28)23-19(27)26-9-5-4-6-10-26/h7-8,13H,4-6,9-12H2,1-3H3,(H,24,28,29)