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

Systemtic Name: 8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-3-cyclopropyl-1-[2-(3-methoxyphenyl)-2-oxidanylidene-ethyl]purine-2,6-dione Openeye Name: 8-[(3R)-3-amino-1-piperidyl]-7-but-2-ynyl-3-cyclopropyl-1-[2-(3-methoxyphenyl)-2-oxo-ethyl]purine-2,6-dione CAS Name: 8-[(3R)-3-amino-1-piperidinyl]-7-but-2-ynyl-3-cyclopropyl-1-[2-(3-methoxyphenyl)-2-oxoethyl]purine-2,6-dione IUPAC Name: 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-cyclopropyl-1-[2-(3-methoxyphenyl)-2-oxoethyl]purine-2,6-dione Traditional Name: 8-[(3R)-3-aminopiperidino]-7-but-2-ynyl-3-cyclopropyl-1-[2-keto-2-(3-methoxyphenyl)ethyl]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)OC)C5CC5

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC(=O)C4=CC(=CC=C4)OC)C5CC5

InChI

InChI=1S/C26H30N6O4/c1-3-4-13-30-22-23(28-25(30)29-12-6-8-18(27)15-29)32(19-10-11-19)26(35)31(24(22)34)16-21(33)17-7-5-9-20(14-17)36-2/h5,7,9,14,18-19H,6,8,10-13,15-16,27H2,1-2H3/t18-/m1/s1