7-[(E)-3-chloranylbut-2-enyl]-8-(3-imidazol-1-ylpropylamino)-3-methyl-purine-2,6-dione

Systemtic Name: 7-[(E)-3-chloranylbut-2-enyl]-8-(3-imidazol-1-ylpropylamino)-3-methyl-purine-2,6-dione Openeye Name: 7-[(E)-3-chlorobut-2-enyl]-8-(3-imidazol-1-ylpropylamino)-3-methyl-purine-2,6-dione CAS Name: 7-[(E)-3-chlorobut-2-enyl]-8-[3-(1-imidazolyl)propylamino]-3-methylpurine-2,6-dione IUPAC Name: 7-[(E)-3-chlorobut-2-enyl]-8-(3-imidazol-1-ylpropylamino)-3-methylpurine-2,6-dione Traditional Name: 7-[(E)-3-chlorobut-2-enyl]-8-(3-imidazol-1-ylpropylamino)-3-methyl-xanthine Formula: C16H20ClN7O2 MolecularWeight: 377.8287

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CCN1C2=C(N=C1NCCCN3C=CN=C3)N(C(=O)NC2=O)C)Cl

Isomeric SMILES

C/C(=C\CN1C2=C(N=C1NCCCN3C=CN=C3)N(C(=O)NC2=O)C)/Cl

InChI

InChI=1S/C16H20ClN7O2/c1-11(17)4-8-24-12-13(22(2)16(26)21-14(12)25)20-15(24)19-5-3-7-23-9-6-18-10-23/h4,6,9-10H,3,5,7-8H2,1-2H3,(H,19,20)(H,21,25,26)/b11-4+