7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(4-methylpiperazin-1-ium-1-ylidene)-9H-purine-2,6-dione

Systemtic Name: 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(4-methylpiperazin-1-ium-1-ylidene)-9H-purine-2,6-dione Openeye Name: 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(4-methylpiperazin-1-ium-1-ylidene)-9H-purine-2,6-dione CAS Name: 7-[2-(1,3-benzoxazol-2-ylthio)ethyl]-1,3-dimethyl-8-(4-methyl-1-piperazin-1-iumylidene)-9H-purine-2,6-dione IUPAC Name: 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-1,3-dimethyl-8-(4-methylpiperazin-1-ium-1-ylidene)-9H-purine-2,6-dione Traditional Name: 7-[2-(1,3-benzoxazol-2-ylthio)ethyl]-1,3-dimethyl-8-(4-methylpiperazin-1-ium-1-ylidene)-9H-purine-2,6-quinone Formula: C21H26N7O3S+ MolecularWeight: 456.54124

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Descriptors Computed from Structure

Canonical SMILES:

CN1CC[N+](=C2NC3=C(N2CCSC4=NC5=CC=CC=C5O4)C(=O)N(C(=O)N3C)C)CC1

Isomeric SMILES

CN1CC[N+](=C2NC3=C(N2CCSC4=NC5=CC=CC=C5O4)C(=O)N(C(=O)N3C)C)CC1

InChI

InChI=1S/C21H25N7O3S/c1-24-8-10-27(11-9-24)19-23-17-16(18(29)26(3)21(30)25(17)2)28(19)12-13-32-20-22-14-6-4-5-7-15(14)31-20/h4-7H,8-13H2,1-3H3/p+1