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

Systemtic Name: 7-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-propyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione Openeye Name: 7-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-propyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione CAS Name: 7-[3-(1,3-benzoxazol-2-ylthio)-2-methylpropyl]-3-methyl-8-(4-methyl-1-piperazinyl)purine-2,6-dione IUPAC Name: 7-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione Traditional Name: 7-[3-(1,3-benzoxazol-2-ylthio)-2-methyl-propyl]-3-methyl-8-(4-methylpiperazino)xanthine Formula: C22H27N7O3S MolecularWeight: 469.55988

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Descriptors Computed from Structure

Canonical SMILES:

CC(CN1C2=C(N=C1N3CCN(CC3)C)N(C(=O)NC2=O)C)CSC4=NC5=CC=CC=C5O4

Isomeric SMILES

CC(CN1C2=C(N=C1N3CCN(CC3)C)N(C(=O)NC2=O)C)CSC4=NC5=CC=CC=C5O4

InChI

InChI=1S/C22H27N7O3S/c1-14(13-33-22-23-15-6-4-5-7-16(15)32-22)12-29-17-18(27(3)21(31)25-19(17)30)24-20(29)28-10-8-26(2)9-11-28/h4-7,14H,8-13H2,1-3H3,(H,25,30,31)