8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(1-oxidanidyl-4-oxidanylidene-quinoxalin-4-ium-2-yl)methyl]purine-2,6-dione

Systemtic Name: 8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(1-oxidanidyl-4-oxidanylidene-quinoxalin-4-ium-2-yl)methyl]purine-2,6-dione Openeye Name: 8-[(3R)-3-amino-1-piperidyl]-7-but-2-ynyl-3-methyl-1-[(1-oxido-4-oxo-quinoxalin-4-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-4-oxo-2-quinoxalin-4-iumyl)methyl]purine-2,6-dione IUPAC Name: 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(1-oxido-4-oxoquinoxalin-4-ium-2-yl)methyl]purine-2,6-dione Traditional Name: 8-[(3R)-3-aminopiperidino]-7-but-2-ynyl-1-[(4-keto-1-oxido-quinoxalin-4-ium-2-yl)methyl]-3-methyl-xanthine Formula: C24H26N8O4 MolecularWeight: 490.51444

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=C[N+](=O)C5=CC=CC=C5N4[O-])C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=C[N+](=O)C5=CC=CC=C5N4[O-])C

InChI

InChI=1S/C24H26N8O4/c1-3-4-12-29-20-21(26-23(29)28-11-7-8-16(25)13-28)27(2)24(34)30(22(20)33)14-17-15-31(35)18-9-5-6-10-19(18)32(17)36/h5-6,9-10,15-16H,7-8,11-14,25H2,1-2H3/t16-/m1/s1