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

Systemtic Name: 8-[[(2S)-2-azanylpropyl]-methyl-amino]-7-but-2-ynyl-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione Openeye Name: 8-[[(2S)-2-aminopropyl]-methyl-amino]-7-but-2-ynyl-3-methyl-1-[(3-methyl-1-isoquinolyl)methyl]purine-2,6-dione CAS Name: 8-[[(2S)-2-aminopropyl]-methylamino]-7-but-2-ynyl-3-methyl-1-[(3-methyl-1-isoquinolinyl)methyl]purine-2,6-dione IUPAC Name: 8-[[(2S)-2-aminopropyl]-methylamino]-7-but-2-ynyl-3-methyl-1-[(3-methylisoquinolin-1-yl)methyl]purine-2,6-dione Traditional Name: 8-[[(2S)-2-aminopropyl]-methyl-amino]-7-but-2-ynyl-3-methyl-1-[(3-methyl-1-isoquinolyl)methyl]xanthine Formula: C25H29N7O2 MolecularWeight: 459.54346

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N(C)CC(C)N)N(C(=O)N(C2=O)CC3=NC(=CC4=CC=CC=C43)C)C

Isomeric SMILES

CC#CCN1C2=C(N=C1N(C)C[C@H](C)N)N(C(=O)N(C2=O)CC3=NC(=CC4=CC=CC=C43)C)C

InChI

InChI=1S/C25H29N7O2/c1-6-7-12-31-21-22(28-24(31)29(4)14-16(2)26)30(5)25(34)32(23(21)33)15-20-19-11-9-8-10-18(19)13-17(3)27-20/h8-11,13,16H,12,14-15,26H2,1-5H3/t16-/m0/s1