8-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-(phenanthridin-6-ylmethyl)purine-2,6-dione dihydrochloride

Systemtic Name: 8-(3-azanylpiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-(phenanthridin-6-ylmethyl)purine-2,6-dione dihydrochloride Openeye Name: 8-(3-amino-1-piperidyl)-7-but-2-ynyl-3-methyl-1-(phenanthridin-6-ylmethyl)purine-2,6-dione dihydrochloride CAS Name: 8-(3-amino-1-piperidinyl)-7-but-2-ynyl-3-methyl-1-(6-phenanthridinylmethyl)purine-2,6-dione dihydrochloride IUPAC Name: 8-(3-aminopiperidin-1-yl)-7-but-2-ynyl-3-methyl-1-(phenanthridin-6-ylmethyl)purine-2,6-dione dihydrochloride Traditional Name: 8-(3-aminopiperidino)-7-but-2-ynyl-3-methyl-1-(phenanthridin-6-ylmethyl)xanthine dihydrochloride Formula: C29H31Cl2N7O2 MolecularWeight: 580.50814

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C6=CC=CC=C64)C.Cl.Cl

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCCC(C3)N)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C6=CC=CC=C64)C.Cl.Cl

InChI

InChI=1S/C29H29N7O2.2ClH/c1-3-4-16-35-25-26(32-28(35)34-15-9-10-19(30)17-34)33(2)29(38)36(27(25)37)18-24-22-13-6-5-11-20(22)21-12-7-8-14-23(21)31-24;;/h5-8,11-14,19H,9-10,15-18,30H2,1-2H3;2*1H