3-[[7-but-2-ynyl-3-methyl-2,6-bis(oxidanylidene)-8-piperazin-1-yl-purin-1-yl]methyl]-2-iodanyl-benzoate

Systemtic Name: 3-[[7-but-2-ynyl-3-methyl-2,6-bis(oxidanylidene)-8-piperazin-1-yl-purin-1-yl]methyl]-2-iodanyl-benzoate Openeye Name: 3-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-yl-purin-1-yl)methyl]-2-iodo-benzoate CAS Name: 3-[[7-but-2-ynyl-3-methyl-2,6-dioxo-8-(1-piperazinyl)-1-purinyl]methyl]-2-iodobenzoate IUPAC Name: 3-[(7-but-2-ynyl-3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-1-yl)methyl]-2-iodobenzoate Traditional Name: 3-[(7-but-2-ynyl-2,6-diketo-3-methyl-8-piperazino-purin-1-yl)methyl]-2-iodo-benzoate Formula: C22H22IN6O4- MolecularWeight: 561.35235

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)CC4=CC=CC(=C4I)C(=O)[O-])C

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N(C(=O)N(C2=O)CC4=CC=CC(=C4I)C(=O)[O-])C

InChI

InChI=1S/C22H23IN6O4/c1-3-4-10-28-17-18(25-21(28)27-11-8-24-9-12-27)26(2)22(33)29(19(17)30)13-14-6-5-7-15(16(14)23)20(31)32/h5-7,24H,8-13H2,1-2H3,(H,31,32)/p-1