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

Systemtic Name: 8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-3-phenyl-1-(phenylmethyl)purine-2,6-dione Openeye Name: 8-[(3R)-3-amino-1-piperidyl]-1-benzyl-7-but-2-ynyl-3-phenyl-purine-2,6-dione CAS Name: 8-[(3R)-3-amino-1-piperidinyl]-7-but-2-ynyl-3-phenyl-1-(phenylmethyl)purine-2,6-dione IUPAC Name: 8-[(3R)-3-aminopiperidin-1-yl]-1-benzyl-7-but-2-ynyl-3-phenylpurine-2,6-dione Traditional Name: 8-[(3R)-3-aminopiperidino]-1-benzyl-7-but-2-ynyl-3-phenyl-xanthine Formula: C27H28N6O2 MolecularWeight: 468.55022

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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=C4)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)C5=CC=CC=C5

InChI

InChI=1S/C27H28N6O2/c1-2-3-17-31-23-24(29-26(31)30-16-10-13-21(28)19-30)33(22-14-8-5-9-15-22)27(35)32(25(23)34)18-20-11-6-4-7-12-20/h4-9,11-12,14-15,21H,10,13,16-19,28H2,1H3/t21-/m1/s1