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

Systemtic Name: 8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(3-oxidanidylquinazolin-3-ium-2-yl)methyl]purine-2,6-dione Openeye Name: 8-[(3R)-3-amino-1-piperidyl]-7-but-2-ynyl-3-methyl-1-[(3-oxidoquinazolin-3-ium-2-yl)methyl]purine-2,6-dione CAS Name: 8-[(3R)-3-amino-1-piperidinyl]-7-but-2-ynyl-3-methyl-1-[(3-oxido-2-quinazolin-3-iumyl)methyl]purine-2,6-dione IUPAC Name: 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(3-oxidoquinazolin-3-ium-2-yl)methyl]purine-2,6-dione Traditional Name: 8-[(3R)-3-aminopiperidino]-7-but-2-ynyl-3-methyl-1-[(3-oxidoquinazolin-3-ium-2-yl)methyl]xanthine Formula: C24H26N8O3 MolecularWeight: 474.51504

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=NC5=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=NC5=CC=CC=C5C=[N+]4[O-])C

InChI

InChI=1S/C24H26N8O3/c1-3-4-12-30-20-21(27-23(30)29-11-7-9-17(25)14-29)28(2)24(34)31(22(20)33)15-19-26-18-10-6-5-8-16(18)13-32(19)35/h5-6,8,10,13,17H,7,9,11-12,14-15,25H2,1-2H3/t17-/m1/s1