7-butyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 7-butyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-8-[(4-methylthiazol-2-yl)sulfanylmethyl]purine-2,6-dione CAS Name: 7-butyl-8-[[(4-methyl-2-thiazolyl)thio]methyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-8-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-8-[[(4-methylthiazol-2-yl)thio]methyl]xanthine Formula: C21H23N5O2S2 MolecularWeight: 441.56962

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NC(=CS4)C

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NC(=CS4)C

InChI

InChI=1S/C21H23N5O2S2/c1-3-4-10-25-16(13-30-21-22-14(2)12-29-21)23-18-17(25)19(27)24-20(28)26(18)11-15-8-6-5-7-9-15/h5-9,12H,3-4,10-11,13H2,1-2H3,(H,24,27,28)