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

Systemtic Name: 8-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(6-phenylpyridin-2-yl)methyl]purine-2,6-dione Openeye Name: 8-(3-amino-1-piperidyl)-7-but-2-ynyl-3-methyl-1-[(6-phenyl-2-pyridyl)methyl]purine-2,6-dione CAS Name: 8-(3-amino-1-piperidinyl)-7-but-2-ynyl-3-methyl-1-[(6-phenyl-2-pyridinyl)methyl]purine-2,6-dione IUPAC Name: 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[(6-phenylpyridin-2-yl)methyl]purine-2,6-dione Traditional Name: 8-(3-aminopiperidino)-7-but-2-ynyl-3-methyl-1-[(6-phenyl-2-pyridyl)methyl]xanthine Formula: C27H29N7O2 MolecularWeight: 483.56486

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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)C5=CC=CC=C5)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=CC=CC(=N4)C5=CC=CC=C5)C

InChI

InChI=1S/C27H29N7O2/c1-3-4-16-33-23-24(30-26(33)32-15-9-12-20(28)17-32)31(2)27(36)34(25(23)35)18-21-13-8-14-22(29-21)19-10-6-5-7-11-19/h5-8,10-11,13-14,20H,9,12,15-18,28H2,1-2H3