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

Systemtic Name: 8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-3-phenyl-1-(pyridin-2-ylmethyl)purine-2,6-dione Openeye Name: 8-[(3R)-3-amino-1-piperidyl]-7-but-2-ynyl-3-phenyl-1-(2-pyridylmethyl)purine-2,6-dione CAS Name: 8-[(3R)-3-amino-1-piperidinyl]-7-but-2-ynyl-3-phenyl-1-(2-pyridinylmethyl)purine-2,6-dione IUPAC Name: 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-phenyl-1-(pyridin-2-ylmethyl)purine-2,6-dione Traditional Name: 8-[(3R)-3-aminopiperidino]-7-but-2-ynyl-3-phenyl-1-(2-pyridylmethyl)xanthine Formula: C26H27N7O2 MolecularWeight: 469.53828

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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=N4)C5=CC=CC=C5

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=CC=CC=N4)C5=CC=CC=C5

InChI

InChI=1S/C26H27N7O2/c1-2-3-16-31-22-23(29-25(31)30-15-9-10-19(27)17-30)33(21-12-5-4-6-13-21)26(35)32(24(22)34)18-20-11-7-8-14-28-20/h4-8,11-14,19H,9-10,15-18,27H2,1H3/t19-/m1/s1