7-but-2-ynyl-3-(2-ethoxyphenyl)-1-methyl-8-piperazin-1-yl-purine-2,6-dione

Systemtic Name: 7-but-2-ynyl-3-(2-ethoxyphenyl)-1-methyl-8-piperazin-1-yl-purine-2,6-dione Openeye Name: 7-but-2-ynyl-3-(2-ethoxyphenyl)-1-methyl-8-piperazin-1-yl-purine-2,6-dione CAS Name: 7-but-2-ynyl-3-(2-ethoxyphenyl)-1-methyl-8-(1-piperazinyl)purine-2,6-dione IUPAC Name: 7-but-2-ynyl-3-(2-ethoxyphenyl)-1-methyl-8-piperazin-1-ylpurine-2,6-dione Traditional Name: 7-but-2-ynyl-1-methyl-3-o-phenetyl-8-piperazino-xanthine Formula: C22H26N6O3 MolecularWeight: 422.48024

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=CC=C1N2C3=C(C(=O)N(C2=O)C)N(C(=N3)N4CCNCC4)CC#CC

Isomeric SMILES

CCOC1=CC=CC=C1N2C3=C(C(=O)N(C2=O)C)N(C(=N3)N4CCNCC4)CC#CC

InChI

InChI=1S/C22H26N6O3/c1-4-6-13-27-18-19(24-21(27)26-14-11-23-12-15-26)28(22(30)25(3)20(18)29)16-9-7-8-10-17(16)31-5-2/h7-10,23H,5,11-15H2,1-3H3