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

Systemtic Name: 7-but-2-ynyl-1-methyl-3-(3-methylphenyl)-8-piperazin-1-yl-purine-2,6-dione Openeye Name: 7-but-2-ynyl-1-methyl-3-(m-tolyl)-8-piperazin-1-yl-purine-2,6-dione CAS Name: 7-but-2-ynyl-1-methyl-3-(3-methylphenyl)-8-(1-piperazinyl)purine-2,6-dione IUPAC Name: 7-but-2-ynyl-1-methyl-3-(3-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione Traditional Name: 7-but-2-ynyl-1-methyl-3-(m-tolyl)-8-piperazino-xanthine Formula: C21H24N6O2 MolecularWeight: 392.45426

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)C)C4=CC=CC(=C4)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)C)C4=CC=CC(=C4)C

InChI

InChI=1S/C21H24N6O2/c1-4-5-11-26-17-18(23-20(26)25-12-9-22-10-13-25)27(21(29)24(3)19(17)28)16-8-6-7-15(2)14-16/h6-8,14,22H,9-13H2,1-3H3