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

Systemtic Name: 8-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-1-[2-(3-cyclopropyloxyphenyl)-2-oxidanylidene-ethyl]-3-methyl-purine-2,6-dione Openeye Name: 8-(3-amino-1-piperidyl)-7-but-2-ynyl-1-[2-[3-(cyclopropoxy)phenyl]-2-oxo-ethyl]-3-methyl-purine-2,6-dione CAS Name: 8-(3-amino-1-piperidinyl)-7-but-2-ynyl-1-[2-(3-cyclopropyloxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione IUPAC Name: 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-1-[2-(3-cyclopropyloxyphenyl)-2-oxoethyl]-3-methylpurine-2,6-dione Traditional Name: 8-(3-aminopiperidino)-7-but-2-ynyl-1-[2-[3-(cyclopropoxy)phenyl]-2-keto-ethyl]-3-methyl-xanthine Formula: C26H30N6O4 MolecularWeight: 490.5542

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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=C4)OC5CC5)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC(=O)C4=CC(=CC=C4)OC5CC5)C

InChI

InChI=1S/C26H30N6O4/c1-3-4-13-31-22-23(28-25(31)30-12-6-8-18(27)15-30)29(2)26(35)32(24(22)34)16-21(33)17-7-5-9-20(14-17)36-19-10-11-19/h5,7,9,14,18-19H,6,8,10-13,15-16,27H2,1-2H3