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

Systemtic Name: 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(propylamino)purin-6-one; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(propylamino)purin-6-one; 2,2,2-trifluoroacetic acid CAS Name: 7-but-2-ynyl-1-methyl-8-(1-piperazinyl)-2-(propylamino)-6-purinone; 2,2,2-trifluoroacetic acid IUPAC Name: 7-but-2-ynyl-1-methyl-8-piperazin-1-yl-2-(propylamino)purin-6-one; 2,2,2-trifluoroacetic acid Traditional Name: 7-but-2-ynyl-1-methyl-8-piperazino-2-(propylamino)purin-6-one; 2,2,2-trifluoroacetic acid Formula: C19H26F3N7O3 MolecularWeight: 457.45005

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCNC1=NC2=C(C(=O)N1C)N(C(=N2)N3CCNCC3)CC#CC.C(=O)(C(F)(F)F)O

Isomeric SMILES

CCCNC1=NC2=C(C(=O)N1C)N(C(=N2)N3CCNCC3)CC#CC.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C17H25N7O.C2HF3O2/c1-4-6-10-24-13-14(21-17(24)23-11-8-18-9-12-23)20-16(19-7-5-2)22(3)15(13)25;3-2(4,5)1(6)7/h18H,5,7-12H2,1-3H3,(H,19,20);(H,6,7)