3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[(2R)-2-methyl-3-pyrimidin-2-ylsulfanyl-propyl]purine-2,6-dione

Systemtic Name: 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[(2R)-2-methyl-3-pyrimidin-2-ylsulfanyl-propyl]purine-2,6-dione Openeye Name: 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[(2R)-2-methyl-3-pyrimidin-2-ylsulfanyl-propyl]purine-2,6-dione CAS Name: 3-methyl-8-(4-methyl-1-piperazin-4-iumyl)-7-[(2R)-2-methyl-3-(2-pyrimidinylthio)propyl]purine-2,6-dione IUPAC Name: 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[(2R)-2-methyl-3-pyrimidin-2-ylsulfanylpropyl]purine-2,6-dione Traditional Name: 3-methyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[(2R)-2-methyl-3-(2-pyrimidylthio)propyl]xanthine Formula: C19H27N8O2S+ MolecularWeight: 431.53508

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(CN1C2=C(N=C1N3CC[NH+](CC3)C)N(C(=O)NC2=O)C)CSC4=NC=CC=N4

Isomeric SMILES

C[C@H](CN1C2=C(N=C1N3CC[NH+](CC3)C)N(C(=O)NC2=O)C)CSC4=NC=CC=N4

InChI

InChI=1S/C19H26N8O2S/c1-13(12-30-17-20-5-4-6-21-17)11-27-14-15(25(3)19(29)23-16(14)28)22-18(27)26-9-7-24(2)8-10-26/h4-6,13H,7-12H2,1-3H3,(H,23,28,29)/p+1/t13-/m1/s1