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

Systemtic Name: ethyl 4-[1,3-dimethyl-2,6-bis(oxidanylidene)-7-(2-phenylsulfanylethyl)purin-8-yl]piperazine-1-carboxylate Openeye Name: ethyl 4-[1,3-dimethyl-2,6-dioxo-7-(2-phenylsulfanylethyl)purin-8-yl]piperazine-1-carboxylate CAS Name: 4-[1,3-dimethyl-2,6-dioxo-7-[2-(phenylthio)ethyl]-8-purinyl]-1-piperazinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[1,3-dimethyl-2,6-dioxo-7-(2-phenylsulfanylethyl)purin-8-yl]piperazine-1-carboxylate Traditional Name: 4-[2,6-diketo-1,3-dimethyl-7-[2-(phenylthio)ethyl]purin-8-yl]piperazine-1-carboxylic acid ethyl ester Formula: C22H28N6O4S MolecularWeight: 472.56052

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CCN(CC1)C2=NC3=C(N2CCSC4=CC=CC=C4)C(=O)N(C(=O)N3C)C

Isomeric SMILES

CCOC(=O)N1CCN(CC1)C2=NC3=C(N2CCSC4=CC=CC=C4)C(=O)N(C(=O)N3C)C

InChI

InChI=1S/C22H28N6O4S/c1-4-32-22(31)27-12-10-26(11-13-27)20-23-18-17(19(29)25(3)21(30)24(18)2)28(20)14-15-33-16-8-6-5-7-9-16/h5-9H,4,10-15H2,1-3H3