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

Systemtic Name: 8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-(2-phenylsulfanylethyl)purine-2,6-dione Openeye Name: 8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-(2-phenylsulfanylethyl)purine-2,6-dione CAS Name: 8-[4-(2-hydroxyethyl)-1-piperazinyl]-3-methyl-7-[2-(phenylthio)ethyl]purine-2,6-dione IUPAC Name: 8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-(2-phenylsulfanylethyl)purine-2,6-dione Traditional Name: 8-[4-(2-hydroxyethyl)piperazino]-3-methyl-7-[2-(phenylthio)ethyl]xanthine Formula: C20H26N6O3S MolecularWeight: 430.52384

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCN(CC3)CCO)CCSC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)N3CCN(CC3)CCO)CCSC4=CC=CC=C4

InChI

InChI=1S/C20H26N6O3S/c1-23-17-16(18(28)22-20(23)29)26(12-14-30-15-5-3-2-4-6-15)19(21-17)25-9-7-24(8-10-25)11-13-27/h2-6,27H,7-14H2,1H3,(H,22,28,29)