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

Systemtic Name: 8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-1-[(4-ethylquinazolin-2-yl)methyl]-3-methyl-purine-2,6-dione Openeye Name: 8-[(3R)-3-amino-1-piperidyl]-7-but-2-ynyl-1-[(4-ethylquinazolin-2-yl)methyl]-3-methyl-purine-2,6-dione CAS Name: 8-[(3R)-3-amino-1-piperidinyl]-7-but-2-ynyl-1-[(4-ethyl-2-quinazolinyl)methyl]-3-methylpurine-2,6-dione IUPAC Name: 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(4-ethylquinazolin-2-yl)methyl]-3-methylpurine-2,6-dione Traditional Name: 8-[(3R)-3-aminopiperidino]-7-but-2-ynyl-1-[(4-ethylquinazolin-2-yl)methyl]-3-methyl-xanthine Formula: C26H30N8O2 MolecularWeight: 486.5688

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=NC(=NC2=CC=CC=C21)CN3C(=O)C4=C(N=C(N4CC#CC)N5CCCC(C5)N)N(C3=O)C

Isomeric SMILES

CCC1=NC(=NC2=CC=CC=C21)CN3C(=O)C4=C(N=C(N4CC#CC)N5CCC[C@H](C5)N)N(C3=O)C

InChI

InChI=1S/C26H30N8O2/c1-4-6-14-33-22-23(30-25(33)32-13-9-10-17(27)15-32)31(3)26(36)34(24(22)35)16-21-28-19(5-2)18-11-7-8-12-20(18)29-21/h7-8,11-12,17H,5,9-10,13-16,27H2,1-3H3/t17-/m1/s1