7-(phenylmethyl)-8-piperazin-1-yl-1-prop-2-ynyl-purin-6-one; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: 7-(phenylmethyl)-8-piperazin-1-yl-1-prop-2-ynyl-purin-6-one; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 7-benzyl-8-piperazin-1-yl-1-prop-2-ynyl-purin-6-one; 2,2,2-trifluoroacetic acid CAS Name: 7-(phenylmethyl)-8-(1-piperazinyl)-1-prop-2-ynyl-6-purinone; 2,2,2-trifluoroacetic acid IUPAC Name: 7-benzyl-8-piperazin-1-yl-1-prop-2-ynylpurin-6-one; 2,2,2-trifluoroacetic acid Traditional Name: 7-benzyl-8-piperazino-1-propargyl-purin-6-one; 2,2,2-trifluoroacetic acid Formula: C21H21F3N6O3 MolecularWeight: 462.42505

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C#CCN1C=NC2=C(C1=O)N(C(=N2)N3CCNCC3)CC4=CC=CC=C4.C(=O)(C(F)(F)F)O

Isomeric SMILES

C#CCN1C=NC2=C(C1=O)N(C(=N2)N3CCNCC3)CC4=CC=CC=C4.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C19H20N6O.C2HF3O2/c1-2-10-24-14-21-17-16(18(24)26)25(13-15-6-4-3-5-7-15)19(22-17)23-11-8-20-9-12-23;3-2(4,5)1(6)7/h1,3-7,14,20H,8-13H2;(H,6,7)