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

Systemtic Name: 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione Openeye Name: 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione CAS Name: 7-[3-(1,3-benzoxazol-2-ylthio)propyl]-3-methyl-8-(4-methyl-1-piperazinyl)purine-2,6-dione IUPAC Name: 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione Traditional Name: 7-[3-(1,3-benzoxazol-2-ylthio)propyl]-3-methyl-8-(4-methylpiperazino)xanthine Formula: C21H25N7O3S MolecularWeight: 455.5333

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Descriptors Computed from Structure

Canonical SMILES:

CN1CCN(CC1)C2=NC3=C(N2CCCSC4=NC5=CC=CC=C5O4)C(=O)NC(=O)N3C

Isomeric SMILES

CN1CCN(CC1)C2=NC3=C(N2CCCSC4=NC5=CC=CC=C5O4)C(=O)NC(=O)N3C

InChI

InChI=1S/C21H25N7O3S/c1-25-9-11-27(12-10-25)19-23-17-16(18(29)24-20(30)26(17)2)28(19)8-5-13-32-21-22-14-6-3-4-7-15(14)31-21/h3-4,6-7H,5,8-13H2,1-2H3,(H,24,29,30)