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

Systemtic Name: 8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione Openeye Name: 8-[(3R)-3-amino-1-piperidyl]-7-but-2-ynyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione CAS Name: 8-[(3R)-3-amino-1-piperidinyl]-7-but-2-ynyl-3-methyl-1-[(4-methyl-2-pyrimidinyl)methyl]purine-2,6-dione IUPAC Name: 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]purine-2,6-dione Traditional Name: 8-[(3R)-3-aminopiperidino]-7-but-2-ynyl-3-methyl-1-[(4-methylpyrimidin-2-yl)methyl]xanthine Formula: C21H26N8O2 MolecularWeight: 422.48354

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=NC=CC(=N4)C)C

Isomeric SMILES

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

InChI

InChI=1S/C21H26N8O2/c1-4-5-11-28-17-18(25-20(28)27-10-6-7-15(22)12-27)26(3)21(31)29(19(17)30)13-16-23-9-8-14(2)24-16/h8-9,15H,6-7,10-13,22H2,1-3H3/t15-/m1/s1