3-butyl-1-[(5-chloranyl-2-methoxy-phenyl)methyl]-8-(hydroxymethyl)-7-propyl-purine-2,6-dione

Systemtic Name: 3-butyl-1-[(5-chloranyl-2-methoxy-phenyl)methyl]-8-(hydroxymethyl)-7-propyl-purine-2,6-dione Openeye Name: 3-butyl-1-[(5-chloro-2-methoxy-phenyl)methyl]-8-(hydroxymethyl)-7-propyl-purine-2,6-dione CAS Name: 3-butyl-1-[(5-chloro-2-methoxyphenyl)methyl]-8-(hydroxymethyl)-7-propylpurine-2,6-dione IUPAC Name: 3-butyl-1-[(5-chloro-2-methoxyphenyl)methyl]-8-(hydroxymethyl)-7-propylpurine-2,6-dione Traditional Name: 3-butyl-1-(5-chloro-2-methoxy-benzyl)-8-methylol-7-propyl-xanthine Formula: C21H27ClN4O4 MolecularWeight: 434.91648

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H27ClN4O4/c1-4-6-10-25-19-18(24(9-5-2)17(13-27)23-19)20(28)26(21(25)29)12-14-11-15(22)7-8-16(14)30-3/h7-8,11,27H,4-6,9-10,12-13H2,1-3H3