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

Systemtic Name: 7-but-2-ynyl-1-methyl-3-(2-methylphenyl)-8-piperazin-1-yl-purine-2,6-dione Openeye Name: 7-but-2-ynyl-1-methyl-3-(o-tolyl)-8-piperazin-1-yl-purine-2,6-dione CAS Name: 7-but-2-ynyl-1-methyl-3-(2-methylphenyl)-8-(1-piperazinyl)purine-2,6-dione IUPAC Name: 7-but-2-ynyl-1-methyl-3-(2-methylphenyl)-8-piperazin-1-ylpurine-2,6-dione Traditional Name: 7-but-2-ynyl-1-methyl-3-(o-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=C4C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)C)C4=CC=CC=C4C

InChI

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