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

Systemtic Name: 8-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-(pyridin-2-ylmethyl)purine-2,6-dione Openeye Name: 8-(3-amino-1-piperidyl)-7-but-2-ynyl-3-methyl-1-(2-pyridylmethyl)purine-2,6-dione CAS Name: 8-(3-amino-1-piperidinyl)-7-but-2-ynyl-3-methyl-1-(2-pyridinylmethyl)purine-2,6-dione IUPAC Name: 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-(pyridin-2-ylmethyl)purine-2,6-dione Traditional Name: 8-(3-aminopiperidino)-7-but-2-ynyl-3-methyl-1-(2-pyridylmethyl)xanthine Formula: C21H25N7O2 MolecularWeight: 407.4689

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=CC=CC=N4)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=CC=CC=N4)C

InChI

InChI=1S/C21H25N7O2/c1-3-4-12-27-17-18(24-20(27)26-11-7-8-15(22)13-26)25(2)21(30)28(19(17)29)14-16-9-5-6-10-23-16/h5-6,9-10,15H,7-8,11-14,22H2,1-2H3