7-(3-methylbutyl)-3-(phenylmethyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]purine-2,6-dione

Systemtic Name: 7-(3-methylbutyl)-3-(phenylmethyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]purine-2,6-dione Openeye Name: 3-benzyl-7-isopentyl-1-[(2-phenylthiazol-4-yl)methyl]purine-2,6-dione CAS Name: 7-(3-methylbutyl)-3-(phenylmethyl)-1-[(2-phenyl-4-thiazolyl)methyl]purine-2,6-dione IUPAC Name: 3-benzyl-7-(3-methylbutyl)-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]purine-2,6-dione Traditional Name: 3-benzyl-7-isoamyl-1-[(2-phenylthiazol-4-yl)methyl]xanthine Formula: C27H27N5O2S MolecularWeight: 485.60058

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC4=CSC(=N4)C5=CC=CC=C5

Isomeric SMILES

CC(C)CCN1C=NC2=C1C(=O)N(C(=O)N2CC3=CC=CC=C3)CC4=CSC(=N4)C5=CC=CC=C5

InChI

InChI=1S/C27H27N5O2S/c1-19(2)13-14-30-18-28-24-23(30)26(33)32(27(34)31(24)15-20-9-5-3-6-10-20)16-22-17-35-25(29-22)21-11-7-4-8-12-21/h3-12,17-19H,13-16H2,1-2H3