7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(4-ethylpiperazin-4-ium-1-yl)-1,3-dimethyl-purine-2,6-dione

Systemtic Name: 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(4-ethylpiperazin-4-ium-1-yl)-1,3-dimethyl-purine-2,6-dione Openeye Name: 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(4-ethylpiperazin-4-ium-1-yl)-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[2-(1,3-benzoxazol-2-ylthio)ethyl]-8-(4-ethyl-1-piperazin-4-iumyl)-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(4-ethylpiperazin-4-ium-1-yl)-1,3-dimethylpurine-2,6-dione Traditional Name: 7-[2-(1,3-benzoxazol-2-ylthio)ethyl]-8-(4-ethylpiperazin-4-ium-1-yl)-1,3-dimethyl-xanthine Formula: C22H28N7O3S+ MolecularWeight: 470.56782

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Descriptors Computed from Structure

Canonical SMILES:

CC[NH+]1CCN(CC1)C2=NC3=C(N2CCSC4=NC5=CC=CC=C5O4)C(=O)N(C(=O)N3C)C

Isomeric SMILES

CC[NH+]1CCN(CC1)C2=NC3=C(N2CCSC4=NC5=CC=CC=C5O4)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C22H27N7O3S/c1-4-27-9-11-28(12-10-27)20-24-18-17(19(30)26(3)22(31)25(18)2)29(20)13-14-33-21-23-15-7-5-6-8-16(15)32-21/h5-8H,4,9-14H2,1-3H3/p+1