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

Systemtic Name: 8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(3-methyl-2-oxidanidyl-isoquinolin-2-ium-1-yl)methyl]purine-2,6-dione Openeye Name: 8-[(3R)-3-amino-1-piperidyl]-7-but-2-ynyl-3-methyl-1-[(3-methyl-2-oxido-isoquinolin-2-ium-1-yl)methyl]purine-2,6-dione CAS Name: 8-[(3R)-3-amino-1-piperidinyl]-7-but-2-ynyl-3-methyl-1-[(3-methyl-2-oxido-1-isoquinolin-2-iumyl)methyl]purine-2,6-dione IUPAC Name: 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(3-methyl-2-oxidoisoquinolin-2-ium-1-yl)methyl]purine-2,6-dione Traditional Name: 8-[(3R)-3-aminopiperidino]-7-but-2-ynyl-3-methyl-1-[(3-methyl-2-oxido-isoquinolin-2-ium-1-yl)methyl]xanthine Formula: C26H29N7O3 MolecularWeight: 487.55356

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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+](C(=CC5=CC=CC=C54)C)[O-])C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=[N+](C(=CC5=CC=CC=C54)C)[O-])C

InChI

InChI=1S/C26H29N7O3/c1-4-5-13-31-22-23(28-25(31)30-12-8-10-19(27)15-30)29(3)26(35)32(24(22)34)16-21-20-11-7-6-9-18(20)14-17(2)33(21)36/h6-7,9,11,14,19H,8,10,12-13,15-16,27H2,1-3H3/t19-/m1/s1