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

Systemtic Name: 8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-3-phenyl-1-(quinoxalin-6-ylmethyl)purine-2,6-dione Openeye Name: 8-[(3R)-3-amino-1-piperidyl]-7-but-2-ynyl-3-phenyl-1-(quinoxalin-6-ylmethyl)purine-2,6-dione CAS Name: 8-[(3R)-3-amino-1-piperidinyl]-7-but-2-ynyl-3-phenyl-1-(6-quinoxalinylmethyl)purine-2,6-dione IUPAC Name: 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-phenyl-1-(quinoxalin-6-ylmethyl)purine-2,6-dione Traditional Name: 8-[(3R)-3-aminopiperidino]-7-but-2-ynyl-3-phenyl-1-(quinoxalin-6-ylmethyl)xanthine Formula: C29H28N8O2 MolecularWeight: 520.58502

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=CC5=NC=CN=C5C=C4)C6=CC=CC=C6

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=CC5=NC=CN=C5C=C4)C6=CC=CC=C6

InChI

InChI=1S/C29H28N8O2/c1-2-3-16-35-25-26(33-28(35)34-15-7-8-21(30)19-34)37(22-9-5-4-6-10-22)29(39)36(27(25)38)18-20-11-12-23-24(17-20)32-14-13-31-23/h4-6,9-14,17,21H,7-8,15-16,18-19,30H2,1H3/t21-/m1/s1