7-but-2-ynyl-9-(6-methoxypyridin-3-yl)-6-piperazin-1-yl-purin-8-one; 2,2,2-tris(fluoranyl)ethanoic acid

Systemtic Name: 7-but-2-ynyl-9-(6-methoxypyridin-3-yl)-6-piperazin-1-yl-purin-8-one; 2,2,2-tris(fluoranyl)ethanoic acid Openeye Name: 7-but-2-ynyl-9-(6-methoxy-3-pyridyl)-6-piperazin-1-yl-purin-8-one; 2,2,2-trifluoroacetic acid CAS Name: 7-but-2-ynyl-9-(6-methoxy-3-pyridinyl)-6-(1-piperazinyl)-8-purinone; 2,2,2-trifluoroacetic acid IUPAC Name: 7-but-2-ynyl-9-(6-methoxypyridin-3-yl)-6-piperazin-1-ylpurin-8-one; 2,2,2-trifluoroacetic acid Traditional Name: 7-but-2-ynyl-9-(6-methoxy-3-pyridyl)-6-piperazino-purin-8-one; 2,2,2-trifluoroacetic acid Formula: C21H22F3N7O4 MolecularWeight: 493.43909

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Descriptors Computed from Structure

Canonical SMILES:

CC#CCN1C2=C(N=CN=C2N3CCNCC3)N(C1=O)C4=CN=C(C=C4)OC.C(=O)(C(F)(F)F)O

Isomeric SMILES

CC#CCN1C2=C(N=CN=C2N3CCNCC3)N(C1=O)C4=CN=C(C=C4)OC.C(=O)(C(F)(F)F)O

InChI

InChI=1S/C19H21N7O2.C2HF3O2/c1-3-4-9-25-16-17(24-10-7-20-8-11-24)22-13-23-18(16)26(19(25)27)14-5-6-15(28-2)21-12-14;3-2(4,5)1(6)7/h5-6,12-13,20H,7-11H2,1-2H3;(H,6,7)