7-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxidanylidene-ethyl]-1-methyl-8-piperazin-1-yl-purine-2,6-dione

Systemtic Name: 7-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxidanylidene-ethyl]-1-methyl-8-piperazin-1-yl-purine-2,6-dione Openeye Name: 7-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxo-ethyl]-1-methyl-8-piperazin-1-yl-purine-2,6-dione CAS Name: 7-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-8-(1-piperazinyl)purine-2,6-dione IUPAC Name: 7-but-2-ynyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-8-piperazin-1-ylpurine-2,6-dione Traditional Name: 7-but-2-ynyl-3-[2-keto-2-(3-methoxyphenyl)ethyl]-1-methyl-8-piperazino-xanthine Formula: C23H26N6O4 MolecularWeight: 450.49034

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H26N6O4/c1-4-5-11-28-19-20(25-22(28)27-12-9-24-10-13-27)29(23(32)26(2)21(19)31)15-18(30)16-7-6-8-17(14-16)33-3/h6-8,14,24H,9-13,15H2,1-3H3