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

Systemtic Name: 3-butyl-8-(hydroxymethyl)-7-propyl-1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]purine-2,6-dione Openeye Name: 3-butyl-8-(hydroxymethyl)-7-propyl-1-[[2-(2-thienyl)oxazol-4-yl]methyl]purine-2,6-dione CAS Name: 3-butyl-8-(hydroxymethyl)-7-propyl-1-[(2-thiophen-2-yl-4-oxazolyl)methyl]purine-2,6-dione IUPAC Name: 3-butyl-8-(hydroxymethyl)-7-propyl-1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]purine-2,6-dione Traditional Name: 3-butyl-8-methylol-7-propyl-1-[[2-(2-thienyl)oxazol-4-yl]methyl]xanthine Formula: C21H25N5O4S MolecularWeight: 443.5193

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)N(C1=O)CC3=COC(=N3)C4=CC=CS4)N(C(=N2)CO)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)N(C1=O)CC3=COC(=N3)C4=CC=CS4)N(C(=N2)CO)CCC

InChI

InChI=1S/C21H25N5O4S/c1-3-5-9-25-18-17(24(8-4-2)16(12-27)23-18)20(28)26(21(25)29)11-14-13-30-19(22-14)15-7-6-10-31-15/h6-7,10,13,27H,3-5,8-9,11-12H2,1-2H3