3-butyl-1-[2-(5-chloranylthiophen-2-yl)-2-oxidanylidene-ethyl]-8-(hydroxymethyl)-7-propyl-purine-2,6-dione

Systemtic Name: 3-butyl-1-[2-(5-chloranylthiophen-2-yl)-2-oxidanylidene-ethyl]-8-(hydroxymethyl)-7-propyl-purine-2,6-dione Openeye Name: 3-butyl-1-[2-(5-chloro-2-thienyl)-2-oxo-ethyl]-8-(hydroxymethyl)-7-propyl-purine-2,6-dione CAS Name: 3-butyl-1-[2-(5-chloro-2-thiophenyl)-2-oxoethyl]-8-(hydroxymethyl)-7-propylpurine-2,6-dione IUPAC Name: 3-butyl-1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-8-(hydroxymethyl)-7-propylpurine-2,6-dione Traditional Name: 3-butyl-1-[2-(5-chloro-2-thienyl)-2-keto-ethyl]-8-methylol-7-propyl-xanthine Formula: C19H23ClN4O4S MolecularWeight: 438.92832

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)N(C1=O)CC(=O)C3=CC=C(S3)Cl)N(C(=N2)CO)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)N(C1=O)CC(=O)C3=CC=C(S3)Cl)N(C(=N2)CO)CCC

InChI

InChI=1S/C19H23ClN4O4S/c1-3-5-9-23-17-16(22(8-4-2)15(11-25)21-17)18(27)24(19(23)28)10-12(26)13-6-7-14(20)29-13/h6-7,25H,3-5,8-11H2,1-2H3