7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(pyridin-3-ylmethyl)purine-2,6-dione

Systemtic Name: 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(pyridin-3-ylmethyl)purine-2,6-dione Openeye Name: 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(3-pyridylmethyl)purine-2,6-dione CAS Name: 7-but-2-ynyl-3-methyl-8-(1-piperazinyl)-1-(3-pyridinylmethyl)purine-2,6-dione IUPAC Name: 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-(pyridin-3-ylmethyl)purine-2,6-dione Traditional Name: 7-but-2-ynyl-3-methyl-8-piperazino-1-(3-pyridylmethyl)xanthine Formula: C20H23N7O2 MolecularWeight: 393.44232

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)CC4=CN=CC=C4)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)CC4=CN=CC=C4)C

InChI

InChI=1S/C20H23N7O2/c1-3-4-10-26-16-17(23-19(26)25-11-8-21-9-12-25)24(2)20(29)27(18(16)28)14-15-6-5-7-22-13-15/h5-7,13,21H,8-12,14H2,1-2H3