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

Systemtic Name: 8-[(3R)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-phenylpyrimidin-2-yl)methyl]purine-2,6-dione Openeye Name: 8-[(3R)-3-amino-1-piperidyl]-7-but-2-ynyl-3-methyl-1-[(4-phenylpyrimidin-2-yl)methyl]purine-2,6-dione CAS Name: 8-[(3R)-3-amino-1-piperidinyl]-7-but-2-ynyl-3-methyl-1-[(4-phenyl-2-pyrimidinyl)methyl]purine-2,6-dione IUPAC Name: 8-[(3R)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-phenylpyrimidin-2-yl)methyl]purine-2,6-dione Traditional Name: 8-[(3R)-3-aminopiperidino]-7-but-2-ynyl-3-methyl-1-[(4-phenylpyrimidin-2-yl)methyl]xanthine Formula: C26H28N8O2 MolecularWeight: 484.55292

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=NC=CC(=N4)C5=CC=CC=C5)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCC[C@H](C3)N)N(C(=O)N(C2=O)CC4=NC=CC(=N4)C5=CC=CC=C5)C

InChI

InChI=1S/C26H28N8O2/c1-3-4-15-33-22-23(30-25(33)32-14-8-11-19(27)16-32)31(2)26(36)34(24(22)35)17-21-28-13-12-20(29-21)18-9-6-5-7-10-18/h5-7,9-10,12-13,19H,8,11,14-17,27H2,1-2H3/t19-/m1/s1