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

Systemtic Name: 8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(6-methylpyridin-2-yl)methyl]purine-2,6-dione Openeye Name: 8-[(3R)-3-amino-1-piperidyl]-7-but-2-ynyl-3-methyl-1-[(6-methyl-2-pyridyl)methyl]purine-2,6-dione CAS Name: 8-[(3R)-3-amino-1-piperidinyl]-7-but-2-ynyl-3-methyl-1-[(6-methyl-2-pyridinyl)methyl]purine-2,6-dione IUPAC Name: 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(6-methylpyridin-2-yl)methyl]purine-2,6-dione Traditional Name: 8-[(3R)-3-aminopiperidino]-7-but-2-ynyl-3-methyl-1-[(6-methyl-2-pyridyl)methyl]xanthine Formula: C22H27N7O2 MolecularWeight: 421.49548

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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(=N4)C)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=CC=CC(=N4)C)C

InChI

InChI=1S/C22H27N7O2/c1-4-5-12-28-18-19(25-21(28)27-11-7-9-16(23)13-27)26(3)22(31)29(20(18)30)14-17-10-6-8-15(2)24-17/h6,8,10,16H,7,9,11-14,23H2,1-3H3/t16-/m1/s1