8-(3-azanylpiperidin-1-yl)-1-(1,3-benzodioxol-5-ylmethyl)-7-but-2-ynyl-3-methyl-purine-2,6-dione

Systemtic Name: 8-(3-azanylpiperidin-1-yl)-1-(1,3-benzodioxol-5-ylmethyl)-7-but-2-ynyl-3-methyl-purine-2,6-dione Openeye Name: 8-(3-amino-1-piperidyl)-1-(1,3-benzodioxol-5-ylmethyl)-7-but-2-ynyl-3-methyl-purine-2,6-dione CAS Name: 8-(3-amino-1-piperidinyl)-1-(1,3-benzodioxol-5-ylmethyl)-7-but-2-ynyl-3-methylpurine-2,6-dione IUPAC Name: 8-(3-aminopiperidin-1-yl)-1-(1,3-benzodioxol-5-ylmethyl)-7-but-2-ynyl-3-methylpurine-2,6-dione Traditional Name: 8-(3-aminopiperidino)-7-but-2-ynyl-3-methyl-1-piperonyl-xanthine Formula: C23H26N6O4 MolecularWeight: 450.49034

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=CC5=C(C=C4)OCO5)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=CC5=C(C=C4)OCO5)C

InChI

InChI=1S/C23H26N6O4/c1-3-4-10-28-19-20(25-22(28)27-9-5-6-16(24)13-27)26(2)23(31)29(21(19)30)12-15-7-8-17-18(11-15)33-14-32-17/h7-8,11,16H,5-6,9-10,12-14,24H2,1-2H3