8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(5-oxidanidylphenanthridin-5-ium-6-yl)methyl]purine-2,6-dione

Systemtic Name: 8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(5-oxidanidylphenanthridin-5-ium-6-yl)methyl]purine-2,6-dione Openeye Name: 8-[(3R)-3-amino-1-piperidyl]-7-but-2-ynyl-3-methyl-1-[(5-oxidophenanthridin-5-ium-6-yl)methyl]purine-2,6-dione CAS Name: 8-[(3R)-3-amino-1-piperidinyl]-7-but-2-ynyl-3-methyl-1-[(5-oxido-6-phenanthridin-5-iumyl)methyl]purine-2,6-dione IUPAC Name: 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(5-oxidophenanthridin-5-ium-6-yl)methyl]purine-2,6-dione Traditional Name: 8-[(3R)-3-aminopiperidino]-7-but-2-ynyl-3-methyl-1-[(5-oxidophenanthridin-5-ium-6-yl)methyl]xanthine Formula: C29H29N7O3 MolecularWeight: 523.58566

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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=C5C6=CC=CC=C64)[O-])C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=[N+](C5=CC=CC=C5C6=CC=CC=C64)[O-])C

InChI

InChI=1S/C29H29N7O3/c1-3-4-16-34-25-26(31-28(34)33-15-9-10-19(30)17-33)32(2)29(38)35(27(25)37)18-24-22-13-6-5-11-20(22)21-12-7-8-14-23(21)36(24)39/h5-8,11-14,19H,9-10,15-18,30H2,1-2H3/t19-/m1/s1