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

Systemtic Name: 8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methyl-3-oxidanidyl-quinazolin-3-ium-2-yl)methyl]purine-2,6-dione Openeye Name: 8-[(3R)-3-amino-1-piperidyl]-7-but-2-ynyl-3-methyl-1-[(4-methyl-3-oxido-quinazolin-3-ium-2-yl)methyl]purine-2,6-dione CAS Name: 8-[(3R)-3-amino-1-piperidinyl]-7-but-2-ynyl-3-methyl-1-[(4-methyl-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-[(4-methyl-3-oxidoquinazolin-3-ium-2-yl)methyl]purine-2,6-dione Traditional Name: 8-[(3R)-3-aminopiperidino]-7-but-2-ynyl-3-methyl-1-[(4-methyl-3-oxido-quinazolin-3-ium-2-yl)methyl]xanthine Formula: C25H28N8O3 MolecularWeight: 488.54162

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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)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)C

InChI

InChI=1S/C25H28N8O3/c1-4-5-13-31-21-22(28-24(31)30-12-8-9-17(26)14-30)29(3)25(35)32(23(21)34)15-20-27-19-11-7-6-10-18(19)16(2)33(20)36/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1