8-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-(phenylmethyl)purine-2,6-dione

Systemtic Name: 8-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-(phenylmethyl)purine-2,6-dione Openeye Name: 8-(3-amino-1-piperidyl)-1-benzyl-7-but-2-ynyl-3-methyl-purine-2,6-dione CAS Name: 8-(3-amino-1-piperidinyl)-7-but-2-ynyl-3-methyl-1-(phenylmethyl)purine-2,6-dione IUPAC Name: 8-(3-aminopiperidin-1-yl)-1-benzyl-7-but-2-ynyl-3-methylpurine-2,6-dione Traditional Name: 8-(3-aminopiperidino)-1-benzyl-7-but-2-ynyl-3-methyl-xanthine Formula: C22H26N6O2 MolecularWeight: 406.48084

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=CC=CC=C4)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=CC=CC=C4)C

InChI

InChI=1S/C22H26N6O2/c1-3-4-13-27-18-19(24-21(27)26-12-8-11-17(23)15-26)25(2)22(30)28(20(18)29)14-16-9-6-5-7-10-16/h5-7,9-10,17H,8,11-15,23H2,1-2H3