2-[4-[1,3-dimethyl-2,6-bis(oxidanylidene)-7H-purin-8-yl]piperazin-1-yl]ethyl thiophene-2-carboxylate

Systemtic Name: 2-[4-[1,3-dimethyl-2,6-bis(oxidanylidene)-7H-purin-8-yl]piperazin-1-yl]ethyl thiophene-2-carboxylate Openeye Name: 2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazin-1-yl]ethyl thiophene-2-carboxylate CAS Name: 2-thiophenecarboxylic acid 2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)-1-piperazinyl]ethyl ester IUPAC Name: 2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazin-1-yl]ethyl thiophene-2-carboxylate Traditional Name: thiophene-2-carboxylic acid 2-[4-(2,6-diketo-1,3-dimethyl-7H-purin-8-yl)piperazino]ethyl ester Formula: C18H22N6O4S MolecularWeight: 418.47008

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)N3CCN(CC3)CCOC(=O)C4=CC=CS4

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)NC(=N2)N3CCN(CC3)CCOC(=O)C4=CC=CS4

InChI

InChI=1S/C18H22N6O4S/c1-21-14-13(15(25)22(2)18(21)27)19-17(20-14)24-7-5-23(6-8-24)9-10-28-16(26)12-4-3-11-29-12/h3-4,11H,5-10H2,1-2H3,(H,19,20)