7-but-2-ynyl-3-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)-1-(2-phenethylpiperazin-1-yl)purine-2,6-dione hydrochloride

Systemtic Name: 7-but-2-ynyl-3-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)-1-(2-phenethylpiperazin-1-yl)purine-2,6-dione hydrochloride Openeye Name: 7-but-2-ynyl-3-(2-oxo-2-pyrrolidin-1-yl-ethyl)-1-(2-phenethylpiperazin-1-yl)purine-2,6-dione hydrochloride CAS Name: 7-but-2-ynyl-3-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1-(2-phenethyl-1-piperazinyl)purine-2,6-dione hydrochloride IUPAC Name: 7-but-2-ynyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-(2-phenethylpiperazin-1-yl)purine-2,6-dione hydrochloride Traditional Name: 7-but-2-ynyl-3-(2-keto-2-pyrrolidino-ethyl)-1-(2-phenethylpiperazino)xanthine hydrochloride Formula: C27H34ClN7O3 MolecularWeight: 540.05696

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C=NC2=C1C(=O)N(C(=O)N2CC(=O)N3CCCC3)N4CCNCC4CCC5=CC=CC=C5.Cl

Isomeric SMILES

CC#CCN1C=NC2=C1C(=O)N(C(=O)N2CC(=O)N3CCCC3)N4CCNCC4CCC5=CC=CC=C5.Cl

InChI

InChI=1S/C27H33N7O3.ClH/c1-2-3-14-31-20-29-25-24(31)26(36)34(27(37)32(25)19-23(35)30-15-7-8-16-30)33-17-13-28-18-22(33)12-11-21-9-5-4-6-10-21;/h4-6,9-10,20,22,28H,7-8,11-19H2,1H3;1H