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

Systemtic Name: 8-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(2-phenylquinazolin-4-yl)methyl]purine-2,6-dione Openeye Name: 8-(3-amino-1-piperidyl)-7-but-2-ynyl-3-methyl-1-[(2-phenylquinazolin-4-yl)methyl]purine-2,6-dione CAS Name: 8-(3-amino-1-piperidinyl)-7-but-2-ynyl-3-methyl-1-[(2-phenyl-4-quinazolinyl)methyl]purine-2,6-dione IUPAC Name: 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(2-phenylquinazolin-4-yl)methyl]purine-2,6-dione Traditional Name: 8-(3-aminopiperidino)-7-but-2-ynyl-3-methyl-1-[(2-phenylquinazolin-4-yl)methyl]xanthine Formula: C30H30N8O2 MolecularWeight: 534.6116

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=NC(=NC5=CC=CC=C54)C6=CC=CC=C6)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=NC(=NC5=CC=CC=C54)C6=CC=CC=C6)C

InChI

InChI=1S/C30H30N8O2/c1-3-4-17-37-25-27(34-29(37)36-16-10-13-21(31)18-36)35(2)30(40)38(28(25)39)19-24-22-14-8-9-15-23(22)32-26(33-24)20-11-6-5-7-12-20/h5-9,11-12,14-15,21H,10,13,16-19,31H2,1-2H3