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

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

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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=C4Cl)C5=CC=CC=C5

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=CC=CC=C4Cl)C5=CC=CC=C5

InChI

InChI=1S/C27H27ClN6O2/c1-2-3-16-32-23-24(30-26(32)31-15-9-11-20(29)18-31)34(21-12-5-4-6-13-21)27(36)33(25(23)35)17-19-10-7-8-14-22(19)28/h4-8,10,12-14,20H,9,11,15-18,29H2,1H3/t20-/m1/s1