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

Systemtic Name: 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-(4-methylpiperidin-1-ium-1-ylidene)-9H-purine-2,6-dione Openeye Name: 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-(4-methylpiperidin-1-ium-1-ylidene)-9H-purine-2,6-dione CAS Name: 7-[2-(1,3-benzoxazol-2-ylthio)ethyl]-3-methyl-8-(4-methyl-1-piperidin-1-iumylidene)-9H-purine-2,6-dione IUPAC Name: 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-(4-methylpiperidin-1-ium-1-ylidene)-9H-purine-2,6-dione Traditional Name: 7-[2-(1,3-benzoxazol-2-ylthio)ethyl]-3-methyl-8-(4-methylpiperidin-1-ium-1-ylidene)-9H-purine-2,6-quinone Formula: C21H25N6O3S+ MolecularWeight: 441.5266

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC[N+](=C2NC3=C(N2CCSC4=NC5=CC=CC=C5O4)C(=O)NC(=O)N3C)CC1

Isomeric SMILES

CC1CC[N+](=C2NC3=C(N2CCSC4=NC5=CC=CC=C5O4)C(=O)NC(=O)N3C)CC1

InChI

InChI=1S/C21H24N6O3S/c1-13-7-9-26(10-8-13)19-23-17-16(18(28)24-20(29)25(17)2)27(19)11-12-31-21-22-14-5-3-4-6-15(14)30-21/h3-6,13H,7-12H2,1-2H3,(H,24,28,29)/p+1