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

Systemtic Name: 7-[(E)-3-chloranylbut-2-enyl]-1,3-dimethyl-8-(phenethylamino)purine-2,6-dione Openeye Name: 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(phenethylamino)purine-2,6-dione CAS Name: 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(phenethylamino)purine-2,6-dione IUPAC Name: 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(phenethylamino)purine-2,6-dione Traditional Name: 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(phenethylamino)xanthine Formula: C19H22ClN5O2 MolecularWeight: 387.86328

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CCN1C2=C(N=C1NCCC3=CC=CC=C3)N(C(=O)N(C2=O)C)C)Cl

Isomeric SMILES

C/C(=C\CN1C2=C(N=C1NCCC3=CC=CC=C3)N(C(=O)N(C2=O)C)C)/Cl

InChI

InChI=1S/C19H22ClN5O2/c1-13(20)10-12-25-15-16(23(2)19(27)24(3)17(15)26)22-18(25)21-11-9-14-7-5-4-6-8-14/h4-8,10H,9,11-12H2,1-3H3,(H,21,22)/b13-10+