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

Systemtic Name: 7-butyl-3-(2-methylpropyl)-1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]purine-2,6-dione Openeye Name: 7-butyl-3-isobutyl-1-[[2-(2-thienyl)oxazol-4-yl]methyl]purine-2,6-dione CAS Name: 7-butyl-3-(2-methylpropyl)-1-[(2-thiophen-2-yl-4-oxazolyl)methyl]purine-2,6-dione IUPAC Name: 7-butyl-3-(2-methylpropyl)-1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]purine-2,6-dione Traditional Name: 7-butyl-3-isobutyl-1-[[2-(2-thienyl)oxazol-4-yl]methyl]xanthine Formula: C21H25N5O3S MolecularWeight: 427.5199

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C=NC2=C1C(=O)N(C(=O)N2CC(C)C)CC3=COC(=N3)C4=CC=CS4

Isomeric SMILES

CCCCN1C=NC2=C1C(=O)N(C(=O)N2CC(C)C)CC3=COC(=N3)C4=CC=CS4

InChI

InChI=1S/C21H25N5O3S/c1-4-5-8-24-13-22-18-17(24)20(27)26(21(28)25(18)10-14(2)3)11-15-12-29-19(23-15)16-7-6-9-30-16/h6-7,9,12-14H,4-5,8,10-11H2,1-3H3