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

Systemtic Name: 7-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-propyl]-3-methyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione Openeye Name: 7-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-methyl-propyl]-3-methyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione CAS Name: 7-[3-(1,3-benzoxazol-2-ylthio)-2-methylpropyl]-3-methyl-8-(4-phenyl-1-piperazinyl)purine-2,6-dione IUPAC Name: 7-[3-(1,3-benzoxazol-2-ylsulfanyl)-2-methylpropyl]-3-methyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione Traditional Name: 7-[3-(1,3-benzoxazol-2-ylthio)-2-methyl-propyl]-3-methyl-8-(4-phenylpiperazino)xanthine Formula: C27H29N7O3S MolecularWeight: 531.62926

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Descriptors Computed from Structure

Canonical SMILES:

CC(CN1C2=C(N=C1N3CCN(CC3)C4=CC=CC=C4)N(C(=O)NC2=O)C)CSC5=NC6=CC=CC=C6O5

Isomeric SMILES

CC(CN1C2=C(N=C1N3CCN(CC3)C4=CC=CC=C4)N(C(=O)NC2=O)C)CSC5=NC6=CC=CC=C6O5

InChI

InChI=1S/C27H29N7O3S/c1-18(17-38-27-28-20-10-6-7-11-21(20)37-27)16-34-22-23(31(2)26(36)30-24(22)35)29-25(34)33-14-12-32(13-15-33)19-8-4-3-5-9-19/h3-11,18H,12-17H2,1-2H3,(H,30,35,36)