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

Systemtic Name: 1-[[2-(2-azanylethynyl)phenyl]methyl]-8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-3-methyl-purine-2,6-dione Openeye Name: 1-[[2-(2-aminoethynyl)phenyl]methyl]-8-[(3R)-3-amino-1-piperidyl]-7-but-2-ynyl-3-methyl-purine-2,6-dione CAS Name: 1-[[2-(2-aminoethynyl)phenyl]methyl]-8-[(3R)-3-amino-1-piperidinyl]-7-but-2-ynyl-3-methylpurine-2,6-dione IUPAC Name: 1-[[2-(2-aminoethynyl)phenyl]methyl]-8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methylpurine-2,6-dione Traditional Name: 1-[2-(2-aminoethynyl)benzyl]-8-[(3R)-3-aminopiperidino]-7-but-2-ynyl-3-methyl-xanthine Formula: C24H27N7O2 MolecularWeight: 445.51688

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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=C4C#CN)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=CC=CC=C4C#CN)C

InChI

InChI=1S/C24H27N7O2/c1-3-4-14-30-20-21(27-23(30)29-13-7-10-19(26)16-29)28(2)24(33)31(22(20)32)15-18-9-6-5-8-17(18)11-12-25/h5-6,8-9,19H,7,10,13-16,25-26H2,1-2H3/t19-/m1/s1