7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-[(E)-prop-1-enyl]purine-2,6-dione

Systemtic Name: 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-[(E)-prop-1-enyl]purine-2,6-dione Openeye Name: 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-[(E)-prop-1-enyl]purine-2,6-dione CAS Name: 7-but-2-ynyl-3-methyl-8-(1-piperazinyl)-1-[(E)-prop-1-enyl]purine-2,6-dione IUPAC Name: 7-but-2-ynyl-3-methyl-8-piperazin-1-yl-1-[(E)-prop-1-enyl]purine-2,6-dione Traditional Name: 7-but-2-ynyl-3-methyl-8-piperazino-1-[(E)-prop-1-enyl]xanthine Formula: C17H22N6O2 MolecularWeight: 342.39558

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Descriptors Computed from Structure

Canonical SMILES:

CC=CN1C(=O)C2=C(N=C(N2CC#CC)N3CCNCC3)N(C1=O)C

Isomeric SMILES

C/C=C/N1C(=O)C2=C(N=C(N2CC#CC)N3CCNCC3)N(C1=O)C

InChI

InChI=1S/C17H22N6O2/c1-4-6-10-22-13-14(19-16(22)21-11-7-18-8-12-21)20(3)17(25)23(9-5-2)15(13)24/h5,9,18H,7-8,10-12H2,1-3H3/b9-5+