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

Systemtic Name: 8-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(3-amino-1-piperidyl)-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methyl-purine-2,6-dione CAS Name: 8-(3-amino-1-piperidinyl)-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[(3-methoxyphenyl)methyl]-3-methylpurine-2,6-dione Traditional Name: 8-(3-aminopiperidino)-7-but-2-ynyl-1-m-anisyl-3-methyl-xanthine Formula: C23H28N6O3 MolecularWeight: 436.50682

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(=CC=C4)OC)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=CC(=CC=C4)OC)C

InChI

InChI=1S/C23H28N6O3/c1-4-5-12-28-19-20(25-22(28)27-11-7-9-17(24)15-27)26(2)23(31)29(21(19)30)14-16-8-6-10-18(13-16)32-3/h6,8,10,13,17H,7,9,11-12,14-15,24H2,1-3H3