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

Systemtic Name: 8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(8-methylquinoxalin-6-yl)methyl]purine-2,6-dione Openeye Name: 8-[(3R)-3-amino-1-piperidyl]-7-but-2-ynyl-3-methyl-1-[(8-methylquinoxalin-6-yl)methyl]purine-2,6-dione CAS Name: 8-[(3R)-3-amino-1-piperidinyl]-7-but-2-ynyl-3-methyl-1-[(8-methyl-6-quinoxalinyl)methyl]purine-2,6-dione IUPAC Name: 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(8-methylquinoxalin-6-yl)methyl]purine-2,6-dione Traditional Name: 8-[(3R)-3-aminopiperidino]-7-but-2-ynyl-3-methyl-1-[(8-methylquinoxalin-6-yl)methyl]xanthine Formula: C25H28N8O2 MolecularWeight: 472.54222

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(=C5C(=C4)N=CC=N5)C)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=CC(=C5C(=C4)N=CC=N5)C)C

InChI

InChI=1S/C25H28N8O2/c1-4-5-11-32-21-22(29-24(32)31-10-6-7-18(26)15-31)30(3)25(35)33(23(21)34)14-17-12-16(2)20-19(13-17)27-8-9-28-20/h8-9,12-13,18H,6-7,10-11,14-15,26H2,1-3H3/t18-/m1/s1