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

Systemtic Name: 8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(2-oxidanidylisoquinolin-2-ium-3-yl)methyl]purine-2,6-dione Openeye Name: 8-[(3R)-3-amino-1-piperidyl]-7-but-2-ynyl-3-methyl-1-[(2-oxidoisoquinolin-2-ium-3-yl)methyl]purine-2,6-dione CAS Name: 8-[(3R)-3-amino-1-piperidinyl]-7-but-2-ynyl-3-methyl-1-[(2-oxido-3-isoquinolin-2-iumyl)methyl]purine-2,6-dione IUPAC Name: 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(2-oxidoisoquinolin-2-ium-3-yl)methyl]purine-2,6-dione Traditional Name: 8-[(3R)-3-aminopiperidino]-7-but-2-ynyl-3-methyl-1-[(2-oxidoisoquinolin-2-ium-3-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=CC5=CC=CC=C5C=[N+]4[O-])C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=CC5=CC=CC=C5C=[N+]4[O-])C

InChI

InChI=1S/C25H27N7O3/c1-3-4-12-30-21-22(27-24(30)29-11-7-10-19(26)15-29)28(2)25(34)31(23(21)33)16-20-13-17-8-5-6-9-18(17)14-32(20)35/h5-6,8-9,13-14,19H,7,10-12,15-16,26H2,1-2H3/t19-/m1/s1