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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCN1CCN(CC1)C2=NC3=C(N2CCCSC4=NC5=CC=CC=C5O4)C(=O)NC(=O)N3C

Isomeric SMILES

CCN1CCN(CC1)C2=NC3=C(N2CCCSC4=NC5=CC=CC=C5O4)C(=O)NC(=O)N3C

InChI

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