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

Systemtic Name: 8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-1-[(3-chlorophenyl)methyl]-3-phenyl-purine-2,6-dione Openeye Name: 8-[(3R)-3-amino-1-piperidyl]-7-but-2-ynyl-1-[(3-chlorophenyl)methyl]-3-phenyl-purine-2,6-dione CAS Name: 8-[(3R)-3-amino-1-piperidinyl]-7-but-2-ynyl-1-[(3-chlorophenyl)methyl]-3-phenylpurine-2,6-dione IUPAC Name: 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[(3-chlorophenyl)methyl]-3-phenylpurine-2,6-dione Traditional Name: 8-[(3R)-3-aminopiperidino]-7-but-2-ynyl-1-(3-chlorobenzyl)-3-phenyl-xanthine Formula: C27H27ClN6O2 MolecularWeight: 502.99528

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=CC(=CC=C4)Cl)C5=CC=CC=C5

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=CC(=CC=C4)Cl)C5=CC=CC=C5

InChI

InChI=1S/C27H27ClN6O2/c1-2-3-15-32-23-24(30-26(32)31-14-8-11-21(29)18-31)34(22-12-5-4-6-13-22)27(36)33(25(23)35)17-19-9-7-10-20(28)16-19/h4-7,9-10,12-13,16,21H,8,11,14-15,17-18,29H2,1H3/t21-/m1/s1