3-(2,4-dichlorophenyl)-8-ethyl-7-hexa-1,5-dien-3-yl-1-methyl-purine-2,6-dione

Systemtic Name: 3-(2,4-dichlorophenyl)-8-ethyl-7-hexa-1,5-dien-3-yl-1-methyl-purine-2,6-dione Openeye Name: 3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-(1-vinylbut-3-enyl)purine-2,6-dione CAS Name: 3-(2,4-dichlorophenyl)-8-ethyl-7-hexa-1,5-dien-3-yl-1-methylpurine-2,6-dione IUPAC Name: 3-(2,4-dichlorophenyl)-8-ethyl-7-hexa-1,5-dien-3-yl-1-methylpurine-2,6-dione Traditional Name: 3-(2,4-dichlorophenyl)-8-ethyl-1-methyl-7-(1-vinylbut-3-enyl)xanthine Formula: C20H20Cl2N4O2 MolecularWeight: 419.3044

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=NC2=C(N1C(CC=C)C=C)C(=O)N(C(=O)N2C3=C(C=C(C=C3)Cl)Cl)C

Isomeric SMILES

CCC1=NC2=C(N1C(CC=C)C=C)C(=O)N(C(=O)N2C3=C(C=C(C=C3)Cl)Cl)C

InChI

InChI=1S/C20H20Cl2N4O2/c1-5-8-13(6-2)25-16(7-3)23-18-17(25)19(27)24(4)20(28)26(18)15-10-9-12(21)11-14(15)22/h5-6,9-11,13H,1-2,7-8H2,3-4H3