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

Systemtic Name: ethyl 4-[3-methyl-2,6-bis(oxidanylidene)-7-(3-phenylsulfanylpropyl)purin-8-yl]piperazine-1-carboxylate Openeye Name: ethyl 4-[3-methyl-2,6-dioxo-7-(3-phenylsulfanylpropyl)purin-8-yl]piperazine-1-carboxylate CAS Name: 4-[3-methyl-2,6-dioxo-7-[3-(phenylthio)propyl]-8-purinyl]-1-piperazinecarboxylic acid ethyl ester IUPAC Name: ethyl 4-[3-methyl-2,6-dioxo-7-(3-phenylsulfanylpropyl)purin-8-yl]piperazine-1-carboxylate Traditional Name: 4-[2,6-diketo-3-methyl-7-[3-(phenylthio)propyl]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(N2CCCSC4=CC=CC=C4)C(=O)NC(=O)N3C

Isomeric SMILES

CCOC(=O)N1CCN(CC1)C2=NC3=C(N2CCCSC4=CC=CC=C4)C(=O)NC(=O)N3C

InChI

InChI=1S/C22H28N6O4S/c1-3-32-22(31)27-13-11-26(12-14-27)20-23-18-17(19(29)24-21(30)25(18)2)28(20)10-7-15-33-16-8-5-4-6-9-16/h4-6,8-9H,3,7,10-15H2,1-2H3,(H,24,29,30)