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

Systemtic Name: 8-[(3S)-3-azanylpiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylisoquinolin-1-yl)methyl]purine-2,6-dione Openeye Name: 8-[(3S)-3-amino-1-piperidyl]-7-but-2-ynyl-3-methyl-1-[(4-methyl-1-isoquinolyl)methyl]purine-2,6-dione CAS Name: 8-[(3S)-3-amino-1-piperidinyl]-7-but-2-ynyl-3-methyl-1-[(4-methyl-1-isoquinolinyl)methyl]purine-2,6-dione IUPAC Name: 8-[(3S)-3-aminopiperidin-1-yl]-7-but-2-ynyl-3-methyl-1-[(4-methylisoquinolin-1-yl)methyl]purine-2,6-dione Traditional Name: 8-[(3S)-3-aminopiperidino]-7-but-2-ynyl-3-methyl-1-[(4-methyl-1-isoquinolyl)methyl]xanthine Formula: C26H29N7O2 MolecularWeight: 471.55416

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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=C(C5=CC=CC=C54)C)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCC[C@@H](C3)N)N(C(=O)N(C2=O)CC4=NC=C(C5=CC=CC=C54)C)C

InChI

InChI=1S/C26H29N7O2/c1-4-5-13-32-22-23(29-25(32)31-12-8-9-18(27)15-31)30(3)26(35)33(24(22)34)16-21-20-11-7-6-10-19(20)17(2)14-28-21/h6-7,10-11,14,18H,8-9,12-13,15-16,27H2,1-3H3/t18-/m0/s1