8-[(3R)-3-azanylpiperidin-1-yl]-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione; butanedioic acid

Systemtic Name: 8-[(3R)-3-azanylpiperidin-1-yl]-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione; butanedioic acid Openeye Name: 8-[(3R)-3-amino-1-piperidyl]-7-benzyl-1,3-dimethyl-purine-2,6-dione; succinic acid CAS Name: 8-[(3R)-3-amino-1-piperidinyl]-1,3-dimethyl-7-(phenylmethyl)purine-2,6-dione; butanedioic acid IUPAC Name: 8-[(3R)-3-aminopiperidin-1-yl]-7-benzyl-1,3-dimethylpurine-2,6-dione; butanedioic acid Traditional Name: 8-[(3R)-3-aminopiperidino]-7-benzyl-1,3-dimethyl-xanthine; succinic acid Formula: C23H30N6O6 MolecularWeight: 486.5209

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCCC(C3)N)CC4=CC=CC=C4.C(CC(=O)O)C(=O)O

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCC[C@H](C3)N)CC4=CC=CC=C4.C(CC(=O)O)C(=O)O

InChI

InChI=1S/C19H24N6O2.C4H6O4/c1-22-16-15(17(26)23(2)19(22)27)25(11-13-7-4-3-5-8-13)18(21-16)24-10-6-9-14(20)12-24;5-3(6)1-2-4(7)8/h3-5,7-8,14H,6,9-12,20H2,1-2H3;1-2H2,(H,5,6)(H,7,8)/t14-;/m1./s1