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

Systemtic Name: 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-(4-phenylpiperazin-1-ium-1-ylidene)-9H-purine-2,6-dione Openeye Name: 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-(4-phenylpiperazin-1-ium-1-ylidene)-9H-purine-2,6-dione CAS Name: 7-[2-(1,3-benzoxazol-2-ylthio)ethyl]-3-methyl-8-(4-phenyl-1-piperazin-1-iumylidene)-9H-purine-2,6-dione IUPAC Name: 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-(4-phenylpiperazin-1-ium-1-ylidene)-9H-purine-2,6-dione Traditional Name: 7-[2-(1,3-benzoxazol-2-ylthio)ethyl]-3-methyl-8-(4-phenylpiperazin-1-ium-1-ylidene)-9H-purine-2,6-quinone Formula: C25H26N7O3S+ MolecularWeight: 504.58404

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)NC1=O)N(C(=[N+]3CCN(CC3)C4=CC=CC=C4)N2)CCSC5=NC6=CC=CC=C6O5

Isomeric SMILES

CN1C2=C(C(=O)NC1=O)N(C(=[N+]3CCN(CC3)C4=CC=CC=C4)N2)CCSC5=NC6=CC=CC=C6O5

InChI

InChI=1S/C25H25N7O3S/c1-29-21-20(22(33)28-24(29)34)32(15-16-36-25-26-18-9-5-6-10-19(18)35-25)23(27-21)31-13-11-30(12-14-31)17-7-3-2-4-8-17/h2-10H,11-16H2,1H3,(H,28,33,34)/p+1