3-[[2,6-bis(chloranyl)pyridin-4-yl]methyl]-7-but-2-ynyl-1-methyl-8-piperazin-1-yl-purine-2,6-dione

Systemtic Name: 3-[[2,6-bis(chloranyl)pyridin-4-yl]methyl]-7-but-2-ynyl-1-methyl-8-piperazin-1-yl-purine-2,6-dione Openeye Name: 7-but-2-ynyl-3-[(2,6-dichloro-4-pyridyl)methyl]-1-methyl-8-piperazin-1-yl-purine-2,6-dione CAS Name: 7-but-2-ynyl-3-[(2,6-dichloro-4-pyridinyl)methyl]-1-methyl-8-(1-piperazinyl)purine-2,6-dione IUPAC Name: 7-but-2-ynyl-3-[(2,6-dichloropyridin-4-yl)methyl]-1-methyl-8-piperazin-1-ylpurine-2,6-dione Traditional Name: 7-but-2-ynyl-3-[(2,6-dichloro-4-pyridyl)methyl]-1-methyl-8-piperazino-xanthine Formula: C20H21Cl2N7O2 MolecularWeight: 462.33244

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H21Cl2N7O2/c1-3-4-7-28-16-17(25-19(28)27-8-5-23-6-9-27)29(20(31)26(2)18(16)30)12-13-10-14(21)24-15(22)11-13/h10-11,23H,5-9,12H2,1-2H3