1,3-dimethyl-7-[4-oxidanylidene-4-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]butyl]purine-2,6-dione

Systemtic Name: 1,3-dimethyl-7-[4-oxidanylidene-4-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]butyl]purine-2,6-dione Openeye Name: 1,3-dimethyl-7-[4-oxo-4-[4-(2-thienylmethyl)piperazin-4-ium-1-yl]butyl]purine-2,6-dione CAS Name: 1,3-dimethyl-7-[4-oxo-4-[4-(thiophen-2-ylmethyl)-1-piperazin-4-iumyl]butyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-4-ium-1-yl]butyl]purine-2,6-dione Traditional Name: 7-[4-keto-4-[4-(2-thenyl)piperazin-4-ium-1-yl]butyl]-1,3-dimethyl-xanthine Formula: C20H27N6O3S+ MolecularWeight: 431.53178

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCC(=O)N3CC[NH+](CC3)CC4=CC=CS4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCC(=O)N3CC[NH+](CC3)CC4=CC=CS4

InChI

InChI=1S/C20H26N6O3S/c1-22-18-17(19(28)23(2)20(22)29)26(14-21-18)7-3-6-16(27)25-10-8-24(9-11-25)13-15-5-4-12-30-15/h4-5,12,14H,3,6-11,13H2,1-2H3/p+1