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

Systemtic Name: 8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-7-(2-phenylsulfanylethyl)purine-2,6-dione Openeye Name: 8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-7-(2-phenylsulfanylethyl)purine-2,6-dione CAS Name: 8-[4-(2-hydroxyethyl)-1-piperazinyl]-1,3-dimethyl-7-[2-(phenylthio)ethyl]purine-2,6-dione IUPAC Name: 8-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-dimethyl-7-(2-phenylsulfanylethyl)purine-2,6-dione Traditional Name: 8-[4-(2-hydroxyethyl)piperazino]-1,3-dimethyl-7-[2-(phenylthio)ethyl]xanthine Formula: C21H28N6O3S MolecularWeight: 444.55042

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCN(CC3)CCO)CCSC4=CC=CC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCN(CC3)CCO)CCSC4=CC=CC=C4

InChI

InChI=1S/C21H28N6O3S/c1-23-18-17(19(29)24(2)21(23)30)27(13-15-31-16-6-4-3-5-7-16)20(22-18)26-10-8-25(9-11-26)12-14-28/h3-7,28H,8-15H2,1-2H3