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

Systemtic Name: 1,3-dimethyl-7-[4-oxidanylidene-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butyl]purine-2,6-dione Openeye Name: 1,3-dimethyl-7-[4-oxo-4-[4-(3-thienylmethyl)piperazin-1-yl]butyl]purine-2,6-dione CAS Name: 1,3-dimethyl-7-[4-oxo-4-[4-(3-thiophenylmethyl)-1-piperazinyl]butyl]purine-2,6-dione IUPAC Name: 1,3-dimethyl-7-[4-oxo-4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]butyl]purine-2,6-dione Traditional Name: 7-[4-keto-4-[4-(3-thenyl)piperazino]butyl]-1,3-dimethyl-xanthine Formula: C20H26N6O3S MolecularWeight: 430.52384

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCC(=O)N3CCN(CC3)CC4=CSC=C4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCCC(=O)N3CCN(CC3)CC4=CSC=C4

InChI

InChI=1S/C20H26N6O3S/c1-22-18-17(19(28)23(2)20(22)29)26(14-21-18)6-3-4-16(27)25-9-7-24(8-10-25)12-15-5-11-30-13-15/h5,11,13-14H,3-4,6-10,12H2,1-2H3