8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-phenylquinazolin-2-yl)methyl]purine-2,6-dione

Systemtic Name: 8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-phenylquinazolin-2-yl)methyl]purine-2,6-dione Openeye Name: 8-[(3R)-3-amino-1-piperidyl]-7-but-2-ynyl-3-methyl-1-[(4-phenylquinazolin-2-yl)methyl]purine-2,6-dione CAS Name: 8-[(3R)-3-amino-1-piperidinyl]-7-but-2-ynyl-3-methyl-1-[(4-phenyl-2-quinazolinyl)methyl]purine-2,6-dione IUPAC Name: 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-phenylquinazolin-2-yl)methyl]purine-2,6-dione Traditional Name: 8-[(3R)-3-aminopiperidino]-7-but-2-ynyl-3-methyl-1-[(4-phenylquinazolin-2-yl)methyl]xanthine Formula: C30H30N8O2 MolecularWeight: 534.6116

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=NC5=CC=CC=C5C(=N4)C6=CC=CC=C6)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C6=CC=CC=C6)C

InChI

InChI=1S/C30H30N8O2/c1-3-4-17-37-26-27(34-29(37)36-16-10-13-21(31)18-36)35(2)30(40)38(28(26)39)19-24-32-23-15-9-8-14-22(23)25(33-24)20-11-6-5-7-12-20/h5-9,11-12,14-15,21H,10,13,16-19,31H2,1-2H3/t21-/m1/s1