7-[(E)-3-chloranylbut-2-enyl]-1,3-dimethyl-8-[(phenylmethyl)amino]purine-2,6-dione

Systemtic Name: 7-[(E)-3-chloranylbut-2-enyl]-1,3-dimethyl-8-[(phenylmethyl)amino]purine-2,6-dione Openeye Name: 8-(benzylamino)-7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-[(phenylmethyl)amino]purine-2,6-dione IUPAC Name: 8-(benzylamino)-7-[(E)-3-chlorobut-2-enyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 8-(benzylamino)-7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-xanthine Formula: C18H20ClN5O2 MolecularWeight: 373.8367

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CCN1C2=C(N=C1NCC3=CC=CC=C3)N(C(=O)N(C2=O)C)C)Cl

Isomeric SMILES

C/C(=C\CN1C2=C(N=C1NCC3=CC=CC=C3)N(C(=O)N(C2=O)C)C)/Cl

InChI

InChI=1S/C18H20ClN5O2/c1-12(19)9-10-24-14-15(22(2)18(26)23(3)16(14)25)21-17(24)20-11-13-7-5-4-6-8-13/h4-9H,10-11H2,1-3H3,(H,20,21)/b12-9+