7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(3,5-dimethylpiperidin-1-ium-1-ylidene)-3-methyl-9H-purine-2,6-dione

Systemtic Name: 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(3,5-dimethylpiperidin-1-ium-1-ylidene)-3-methyl-9H-purine-2,6-dione Openeye Name: 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(3,5-dimethylpiperidin-1-ium-1-ylidene)-3-methyl-9H-purine-2,6-dione CAS Name: 7-[2-(1,3-benzoxazol-2-ylthio)ethyl]-8-(3,5-dimethyl-1-piperidin-1-iumylidene)-3-methyl-9H-purine-2,6-dione IUPAC Name: 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-8-(3,5-dimethylpiperidin-1-ium-1-ylidene)-3-methyl-9H-purine-2,6-dione Traditional Name: 7-[2-(1,3-benzoxazol-2-ylthio)ethyl]-8-(3,5-dimethylpiperidin-1-ium-1-ylidene)-3-methyl-9H-purine-2,6-quinone Formula: C22H27N6O3S+ MolecularWeight: 455.55318

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(C[N+](=C2NC3=C(N2CCSC4=NC5=CC=CC=C5O4)C(=O)NC(=O)N3C)C1)C

Isomeric SMILES

CC1CC(C[N+](=C2NC3=C(N2CCSC4=NC5=CC=CC=C5O4)C(=O)NC(=O)N3C)C1)C

InChI

InChI=1S/C22H26N6O3S/c1-13-10-14(2)12-27(11-13)20-24-18-17(19(29)25-21(30)26(18)3)28(20)8-9-32-22-23-15-6-4-5-7-16(15)31-22/h4-7,13-14H,8-12H2,1-3H3,(H,25,29,30)/p+1