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

Systemtic Name: 7-(2-methoxyphenyl)-3-methyl-8-piperazin-1-yl-1-prop-2-ynyl-purine-2,6-dione Openeye Name: 7-(2-methoxyphenyl)-3-methyl-8-piperazin-1-yl-1-prop-2-ynyl-purine-2,6-dione CAS Name: 7-(2-methoxyphenyl)-3-methyl-8-(1-piperazinyl)-1-prop-2-ynylpurine-2,6-dione IUPAC Name: 7-(2-methoxyphenyl)-3-methyl-8-piperazin-1-yl-1-prop-2-ynylpurine-2,6-dione Traditional Name: 7-(2-methoxyphenyl)-3-methyl-8-piperazino-1-propargyl-xanthine Formula: C20H22N6O3 MolecularWeight: 394.42708

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)CC#C)N(C(=N2)N3CCNCC3)C4=CC=CC=C4OC

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)CC#C)N(C(=N2)N3CCNCC3)C4=CC=CC=C4OC

InChI

InChI=1S/C20H22N6O3/c1-4-11-25-18(27)16-17(23(2)20(25)28)22-19(24-12-9-21-10-13-24)26(16)14-7-5-6-8-15(14)29-3/h1,5-8,21H,9-13H2,2-3H3