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

Systemtic Name: 8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-3-cyclopropyl-1-[(2,3-dimethylquinoxalin-6-yl)methyl]purine-2,6-dione Openeye Name: 8-[(3R)-3-amino-1-piperidyl]-7-but-2-ynyl-3-cyclopropyl-1-[(2,3-dimethylquinoxalin-6-yl)methyl]purine-2,6-dione CAS Name: 8-[(3R)-3-amino-1-piperidinyl]-7-but-2-ynyl-3-cyclopropyl-1-[(2,3-dimethyl-6-quinoxalinyl)methyl]purine-2,6-dione IUPAC Name: 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-cyclopropyl-1-[(2,3-dimethylquinoxalin-6-yl)methyl]purine-2,6-dione Traditional Name: 8-[(3R)-3-aminopiperidino]-7-but-2-ynyl-3-cyclopropyl-1-[(2,3-dimethylquinoxalin-6-yl)methyl]xanthine Formula: C28H32N8O2 MolecularWeight: 512.60608

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=CC5=C(C=C4)N=C(C(=N5)C)C)C6CC6

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=CC5=C(C=C4)N=C(C(=N5)C)C)C6CC6

InChI

InChI=1S/C28H32N8O2/c1-4-5-13-34-24-25(32-27(34)33-12-6-7-20(29)16-33)36(21-9-10-21)28(38)35(26(24)37)15-19-8-11-22-23(14-19)31-18(3)17(2)30-22/h8,11,14,20-21H,6-7,9-10,12-13,15-16,29H2,1-3H3/t20-/m1/s1