7-but-2-ynyl-3-phenyl-8-piperazin-1-yl-purine-2,6-dione

Systemtic Name: 7-but-2-ynyl-3-phenyl-8-piperazin-1-yl-purine-2,6-dione Openeye Name: 7-but-2-ynyl-3-phenyl-8-piperazin-1-yl-purine-2,6-dione CAS Name: 7-but-2-ynyl-3-phenyl-8-(1-piperazinyl)purine-2,6-dione IUPAC Name: 7-but-2-ynyl-3-phenyl-8-piperazin-1-ylpurine-2,6-dione Traditional Name: 7-but-2-ynyl-3-phenyl-8-piperazino-xanthine Formula: C19H20N6O2 MolecularWeight: 364.4011

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)NC2=O)C4=CC=CC=C4

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)NC2=O)C4=CC=CC=C4

InChI

InChI=1S/C19H20N6O2/c1-2-3-11-24-15-16(21-18(24)23-12-9-20-10-13-23)25(19(27)22-17(15)26)14-7-5-4-6-8-14/h4-8,20H,9-13H2,1H3,(H,22,26,27)