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

Systemtic Name: 8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(1-oxidanidylquinolin-1-ium-2-yl)methyl]purine-2,6-dione Openeye Name: 8-[(3R)-3-amino-1-piperidyl]-7-but-2-ynyl-3-methyl-1-[(1-oxidoquinolin-1-ium-2-yl)methyl]purine-2,6-dione CAS Name: 8-[(3R)-3-amino-1-piperidinyl]-7-but-2-ynyl-3-methyl-1-[(1-oxido-2-quinolin-1-iumyl)methyl]purine-2,6-dione IUPAC Name: 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(1-oxidoquinolin-1-ium-2-yl)methyl]purine-2,6-dione Traditional Name: 8-[(3R)-3-aminopiperidino]-7-but-2-ynyl-3-methyl-1-[(1-oxidoquinolin-1-ium-2-yl)methyl]xanthine Formula: C25H27N7O3 MolecularWeight: 473.52698

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=[N+](C5=CC=CC=C5C=C4)[O-])C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=[N+](C5=CC=CC=C5C=C4)[O-])C

InChI

InChI=1S/C25H27N7O3/c1-3-4-14-30-21-22(27-24(30)29-13-7-9-18(26)15-29)28(2)25(34)31(23(21)33)16-19-12-11-17-8-5-6-10-20(17)32(19)35/h5-6,8,10-12,18H,7,9,13-16,26H2,1-2H3/t18-/m1/s1