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

Systemtic Name: 7-but-2-ynyl-8-(1,4-diazepan-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione Openeye Name: 7-but-2-ynyl-8-(1,4-diazepan-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione CAS Name: 7-but-2-ynyl-8-(1,4-diazepan-1-yl)-3-methyl-1-[(4-methyl-2-quinazolinyl)methyl]purine-2,6-dione IUPAC Name: 7-but-2-ynyl-8-(1,4-diazepan-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione Traditional Name: 7-but-2-ynyl-8-(1,4-diazepan-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]xanthine Formula: C25H28N8O2 MolecularWeight: 472.54222

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCCNCC3)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCCNCC3)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C

InChI

InChI=1S/C25H28N8O2/c1-4-5-14-32-21-22(29-24(32)31-13-8-11-26-12-15-31)30(3)25(35)33(23(21)34)16-20-27-17(2)18-9-6-7-10-19(18)28-20/h6-7,9-10,26H,8,11-16H2,1-3H3