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

Systemtic Name: 7-but-2-ynyl-3-[(3-chlorophenyl)methyl]-1-methyl-8-piperazin-1-yl-purine-2,6-dione Openeye Name: 7-but-2-ynyl-3-[(3-chlorophenyl)methyl]-1-methyl-8-piperazin-1-yl-purine-2,6-dione CAS Name: 7-but-2-ynyl-3-[(3-chlorophenyl)methyl]-1-methyl-8-(1-piperazinyl)purine-2,6-dione IUPAC Name: 7-but-2-ynyl-3-[(3-chlorophenyl)methyl]-1-methyl-8-piperazin-1-ylpurine-2,6-dione Traditional Name: 7-but-2-ynyl-3-(3-chlorobenzyl)-1-methyl-8-piperazino-xanthine Formula: C21H23ClN6O2 MolecularWeight: 426.89932

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)C)CC4=CC(=CC=C4)Cl

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)C)CC4=CC(=CC=C4)Cl

InChI

InChI=1S/C21H23ClN6O2/c1-3-4-10-27-17-18(24-20(27)26-11-8-23-9-12-26)28(21(30)25(2)19(17)29)14-15-6-5-7-16(22)13-15/h5-7,13,23H,8-12,14H2,1-2H3