3-butyl-1-[(3,4-dichlorophenyl)methyl]-8-(hydroxymethyl)-7-propyl-purine-2,6-dione

Systemtic Name: 3-butyl-1-[(3,4-dichlorophenyl)methyl]-8-(hydroxymethyl)-7-propyl-purine-2,6-dione Openeye Name: 3-butyl-1-[(3,4-dichlorophenyl)methyl]-8-(hydroxymethyl)-7-propyl-purine-2,6-dione CAS Name: 3-butyl-1-[(3,4-dichlorophenyl)methyl]-8-(hydroxymethyl)-7-propylpurine-2,6-dione IUPAC Name: 3-butyl-1-[(3,4-dichlorophenyl)methyl]-8-(hydroxymethyl)-7-propylpurine-2,6-dione Traditional Name: 3-butyl-1-(3,4-dichlorobenzyl)-8-methylol-7-propyl-xanthine Formula: C20H24Cl2N4O3 MolecularWeight: 439.33556

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)N(C1=O)CC3=CC(=C(C=C3)Cl)Cl)N(C(=N2)CO)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)N(C1=O)CC3=CC(=C(C=C3)Cl)Cl)N(C(=N2)CO)CCC

InChI

InChI=1S/C20H24Cl2N4O3/c1-3-5-9-25-18-17(24(8-4-2)16(12-27)23-18)19(28)26(20(25)29)11-13-6-7-14(21)15(22)10-13/h6-7,10,27H,3-5,8-9,11-12H2,1-2H3