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

Systemtic Name: 8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-(2-methyl-3-pyrimidin-2-ylsulfanyl-propyl)purine-2,6-dione Openeye Name: 8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-(2-methyl-3-pyrimidin-2-ylsulfanyl-propyl)purine-2,6-dione CAS Name: 8-[4-(2-hydroxyethyl)-1-piperazinyl]-3-methyl-7-[2-methyl-3-(2-pyrimidinylthio)propyl]purine-2,6-dione IUPAC Name: 8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-(2-methyl-3-pyrimidin-2-ylsulfanylpropyl)purine-2,6-dione Traditional Name: 8-[4-(2-hydroxyethyl)piperazino]-3-methyl-7-[2-methyl-3-(2-pyrimidylthio)propyl]xanthine Formula: C20H28N8O3S MolecularWeight: 460.55312

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Descriptors Computed from Structure

Canonical SMILES:

CC(CN1C2=C(N=C1N3CCN(CC3)CCO)N(C(=O)NC2=O)C)CSC4=NC=CC=N4

Isomeric SMILES

CC(CN1C2=C(N=C1N3CCN(CC3)CCO)N(C(=O)NC2=O)C)CSC4=NC=CC=N4

InChI

InChI=1S/C20H28N8O3S/c1-14(13-32-18-21-4-3-5-22-18)12-28-15-16(25(2)20(31)24-17(15)30)23-19(28)27-8-6-26(7-9-27)10-11-29/h3-5,14,29H,6-13H2,1-2H3,(H,24,30,31)