8-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[2-oxidanylidene-2-(2-pyridin-4-ylphenyl)ethyl]purine-2,6-dione

Systemtic Name: 8-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[2-oxidanylidene-2-(2-pyridin-4-ylphenyl)ethyl]purine-2,6-dione Openeye Name: 8-(3-amino-1-piperidyl)-7-but-2-ynyl-3-methyl-1-[2-oxo-2-[2-(4-pyridyl)phenyl]ethyl]purine-2,6-dione CAS Name: 8-(3-amino-1-piperidinyl)-7-but-2-ynyl-3-methyl-1-[2-oxo-2-(2-pyridin-4-ylphenyl)ethyl]purine-2,6-dione IUPAC Name: 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-[2-oxo-2-(2-pyridin-4-ylphenyl)ethyl]purine-2,6-dione Traditional Name: 8-(3-aminopiperidino)-7-but-2-ynyl-1-[2-keto-2-[2-(4-pyridyl)phenyl]ethyl]-3-methyl-xanthine Formula: C28H29N7O3 MolecularWeight: 511.57496

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC(=O)C4=CC=CC=C4C5=CC=NC=C5)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC(=O)C4=CC=CC=C4C5=CC=NC=C5)C

InChI

InChI=1S/C28H29N7O3/c1-3-4-16-34-24-25(31-27(34)33-15-7-8-20(29)17-33)32(2)28(38)35(26(24)37)18-23(36)22-10-6-5-9-21(22)19-11-13-30-14-12-19/h5-6,9-14,20H,7-8,15-18,29H2,1-2H3