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

Systemtic Name: 7-but-2-ynyl-3-methyl-1-[(4-phenylquinazolin-2-yl)methyl]-8-piperazin-1-yl-purine-2,6-dione Openeye Name: 7-but-2-ynyl-3-methyl-1-[(4-phenylquinazolin-2-yl)methyl]-8-piperazin-1-yl-purine-2,6-dione CAS Name: 7-but-2-ynyl-3-methyl-1-[(4-phenyl-2-quinazolinyl)methyl]-8-(1-piperazinyl)purine-2,6-dione IUPAC Name: 7-but-2-ynyl-3-methyl-1-[(4-phenylquinazolin-2-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione Traditional Name: 7-but-2-ynyl-3-methyl-1-[(4-phenylquinazolin-2-yl)methyl]-8-piperazino-xanthine Formula: C29H28N8O2 MolecularWeight: 520.58502

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C6=CC=CC=C6)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C6=CC=CC=C6)C

InChI

InChI=1S/C29H28N8O2/c1-3-4-16-36-25-26(33-28(36)35-17-14-30-15-18-35)34(2)29(39)37(27(25)38)19-23-31-22-13-9-8-12-21(22)24(32-23)20-10-6-5-7-11-20/h5-13,30H,14-19H2,1-2H3