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

Systemtic Name: 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-(3,5-dimethylpiperidin-1-ium-1-ylidene)-3-methyl-5H-purine-2,6-dione Openeye Name: 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-(3,5-dimethylpiperidin-1-ium-1-ylidene)-3-methyl-5H-purine-2,6-dione CAS Name: 7-[3-(1,3-benzoxazol-2-ylthio)propyl]-8-(3,5-dimethyl-1-piperidin-1-iumylidene)-3-methyl-5H-purine-2,6-dione IUPAC Name: 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-8-(3,5-dimethylpiperidin-1-ium-1-ylidene)-3-methyl-5H-purine-2,6-dione Traditional Name: 7-[3-(1,3-benzoxazol-2-ylthio)propyl]-8-(3,5-dimethylpiperidin-1-ium-1-ylidene)-3-methyl-5H-purine-2,6-quinone Formula: C23H29N6O3S+ MolecularWeight: 469.57976

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(C[N+](=C2N=C3C(N2CCCSC4=NC5=CC=CC=C5O4)C(=O)NC(=O)N3C)C1)C

Isomeric SMILES

CC1CC(C[N+](=C2N=C3C(N2CCCSC4=NC5=CC=CC=C5O4)C(=O)NC(=O)N3C)C1)C

InChI

InChI=1S/C23H28N6O3S/c1-14-11-15(2)13-28(12-14)21-25-19-18(20(30)26-22(31)27(19)3)29(21)9-6-10-33-23-24-16-7-4-5-8-17(16)32-23/h4-5,7-8,14-15,18H,6,9-13H2,1-3H3/p+1