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

Systemtic Name: 8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-3-phenyl-1-[(2-propan-2-yloxyphenyl)methyl]purine-2,6-dione Openeye Name: 8-[(3R)-3-amino-1-piperidyl]-7-but-2-ynyl-1-[(2-isopropoxyphenyl)methyl]-3-phenyl-purine-2,6-dione CAS Name: 8-[(3R)-3-amino-1-piperidinyl]-7-but-2-ynyl-3-phenyl-1-[(2-propan-2-yloxyphenyl)methyl]purine-2,6-dione IUPAC Name: 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-phenyl-1-[(2-propan-2-yloxyphenyl)methyl]purine-2,6-dione Traditional Name: 8-[(3R)-3-aminopiperidino]-7-but-2-ynyl-1-(2-isopropoxybenzyl)-3-phenyl-xanthine Formula: C30H34N6O3 MolecularWeight: 526.62936

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=CC=CC=C4OC(C)C)C5=CC=CC=C5

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=CC=CC=C4OC(C)C)C5=CC=CC=C5

InChI

InChI=1S/C30H34N6O3/c1-4-5-18-34-26-27(32-29(34)33-17-11-13-23(31)20-33)36(24-14-7-6-8-15-24)30(38)35(28(26)37)19-22-12-9-10-16-25(22)39-21(2)3/h6-10,12,14-16,21,23H,11,13,17-20,31H2,1-3H3/t23-/m1/s1