7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-methyl-8-(4-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione

Systemtic Name: 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-methyl-8-(4-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione Openeye Name: 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-methyl-8-(4-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione CAS Name: 7-[3-(1,3-benzoxazol-2-ylthio)propyl]-3-methyl-8-(4-methyl-1-piperidin-1-iumylidene)-5H-purine-2,6-dione IUPAC Name: 7-[3-(1,3-benzoxazol-2-ylsulfanyl)propyl]-3-methyl-8-(4-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione Traditional Name: 7-[3-(1,3-benzoxazol-2-ylthio)propyl]-3-methyl-8-(4-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-quinone Formula: C22H27N6O3S+ MolecularWeight: 455.55318

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1CC[N+](=C2N=C3C(N2CCCSC4=NC5=CC=CC=C5O4)C(=O)NC(=O)N3C)CC1

Isomeric SMILES

CC1CC[N+](=C2N=C3C(N2CCCSC4=NC5=CC=CC=C5O4)C(=O)NC(=O)N3C)CC1

InChI

InChI=1S/C22H26N6O3S/c1-14-8-11-27(12-9-14)20-24-18-17(19(29)25-21(30)26(18)2)28(20)10-5-13-32-22-23-15-6-3-4-7-16(15)31-22/h3-4,6-7,14,17H,5,8-13H2,1-2H3/p+1