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

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

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=CC(=C1)N2C3=C(C(=O)N(C2=O)C)N(C(=N3)N4CCNCC4)CC#CC

Isomeric SMILES

CCOC1=CC=CC(=C1)N2C3=C(C(=O)N(C2=O)C)N(C(=N3)N4CCNCC4)CC#CC

InChI

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