7-but-2-ynyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-yl-purin-6-one; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: 7-but-2-ynyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-yl-purin-6-one; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 7-but-2-ynyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-yl-purin-6-one; 2,2,2-trifluoroacetic acid CAS Name: 7-but-2-ynyl-1-methyl-2-[(4-nitrophenyl)thio]-8-(1-piperazinyl)-6-purinone; 2,2,2-trifluoroacetic acid IUPAC Name: 7-but-2-ynyl-1-methyl-2-(4-nitrophenyl)sulfanyl-8-piperazin-1-ylpurin-6-one; 2,2,2-trifluoroacetic acid Traditional Name: 7-but-2-ynyl-1-methyl-2-[(4-nitrophenyl)thio]-8-piperazino-purin-6-one; 2,2,2-trifluoroacetic acid Formula: C22H22F3N7O5S MolecularWeight: 553.51419

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=C1N3CCNCC3)N=C(N(C2=O)C)SC4=CC=C(C=C4)[N+](=O)[O-].C(=O)(C(F)(F)F)O

Isomeric SMILES

CC#CCN1C2=C(N=C1N3CCNCC3)N=C(N(C2=O)C)SC4=CC=C(C=C4)[N+](=O)[O-].C(=O)(C(F)(F)F)O

InChI

InChI=1S/C20H21N7O3S.C2HF3O2/c1-3-4-11-26-16-17(22-19(26)25-12-9-21-10-13-25)23-20(24(2)18(16)28)31-15-7-5-14(6-8-15)27(29)30;3-2(4,5)1(6)7/h5-8,21H,9-13H2,1-2H3;(H,6,7)