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

Systemtic Name: 8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-1-[2-(3-methoxyphenyl)-2-oxidanylidene-ethyl]-3-phenyl-purine-2,6-dione Openeye Name: 8-[(3R)-3-amino-1-piperidyl]-7-but-2-ynyl-1-[2-(3-methoxyphenyl)-2-oxo-ethyl]-3-phenyl-purine-2,6-dione CAS Name: 8-[(3R)-3-amino-1-piperidinyl]-7-but-2-ynyl-1-[2-(3-methoxyphenyl)-2-oxoethyl]-3-phenylpurine-2,6-dione IUPAC Name: 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-1-[2-(3-methoxyphenyl)-2-oxoethyl]-3-phenylpurine-2,6-dione Traditional Name: 8-[(3R)-3-aminopiperidino]-7-but-2-ynyl-1-[2-keto-2-(3-methoxyphenyl)ethyl]-3-phenyl-xanthine Formula: C29H30N6O4 MolecularWeight: 526.5863

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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)OC)C5=CC=CC=C5

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC(=O)C4=CC(=CC=C4)OC)C5=CC=CC=C5

InChI

InChI=1S/C29H30N6O4/c1-3-4-16-33-25-26(31-28(33)32-15-9-11-21(30)18-32)35(22-12-6-5-7-13-22)29(38)34(27(25)37)19-24(36)20-10-8-14-23(17-20)39-2/h5-8,10,12-14,17,21H,9,11,15-16,18-19,30H2,1-2H3/t21-/m1/s1