7-[2-but-2-ynyl-3-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)-1-phenethyl-piperazin-1-ium-1-yl]-3H-purine-2,6-dione

Systemtic Name: 7-[2-but-2-ynyl-3-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)-1-phenethyl-piperazin-1-ium-1-yl]-3H-purine-2,6-dione Openeye Name: 7-[2-but-2-ynyl-3-(2-oxo-2-pyrrolidin-1-yl-ethyl)-1-phenethyl-piperazin-1-ium-1-yl]-3H-purine-2,6-dione CAS Name: 7-[2-but-2-ynyl-3-[2-oxo-2-(1-pyrrolidinyl)ethyl]-1-phenethyl-1-piperazin-1-iumyl]-3H-purine-2,6-dione IUPAC Name: 7-[2-but-2-ynyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-1-phenethylpiperazin-1-ium-1-yl]-3H-purine-2,6-dione Traditional Name: 7-[2-but-2-ynyl-3-(2-keto-2-pyrrolidino-ethyl)-1-phenethyl-piperazin-1-ium-1-yl]xanthine Formula: C27H34N7O3+ MolecularWeight: 504.60396

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCC1C(NCC[N+]1(CCC2=CC=CC=C2)N3C=NC4=C3C(=O)NC(=O)N4)CC(=O)N5CCCC5

Isomeric SMILES

CC#CCC1C(NCC[N+]1(CCC2=CC=CC=C2)N3C=NC4=C3C(=O)NC(=O)N4)CC(=O)N5CCCC5

InChI

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