7-but-2-ynyl-2,6-bis(oxidanylidene)-1-phenethyl-8-piperazin-1-yl-purine-3-carboxylic acid

Systemtic Name: 7-but-2-ynyl-2,6-bis(oxidanylidene)-1-phenethyl-8-piperazin-1-yl-purine-3-carboxylic acid Openeye Name: 7-but-2-ynyl-2,6-dioxo-1-phenethyl-8-piperazin-1-yl-purine-3-carboxylic acid CAS Name: 7-but-2-ynyl-2,6-dioxo-1-phenethyl-8-(1-piperazinyl)-3-purinecarboxylic acid IUPAC Name: 7-but-2-ynyl-2,6-dioxo-1-phenethyl-8-piperazin-1-ylpurine-3-carboxylic acid Traditional Name: 7-but-2-ynyl-2,6-diketo-1-phenethyl-8-piperazino-purine-3-carboxylic acid Formula: C22H24N6O4 MolecularWeight: 436.46376

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)CCC4=CC=CC=C4)C(=O)O

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)CCC4=CC=CC=C4)C(=O)O

InChI

InChI=1S/C22H24N6O4/c1-2-3-12-26-17-18(24-20(26)25-14-10-23-11-15-25)28(22(31)32)21(30)27(19(17)29)13-9-16-7-5-4-6-8-16/h4-8,23H,9-15H2,1H3,(H,31,32)