7-butyl-8-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-3-(phenylmethyl)purine-2,6-dione

Systemtic Name: 7-butyl-8-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione CAS Name: 7-butyl-8-[[(1-methyl-5-tetrazolyl)thio]methyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-8-[(1-methyltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-8-[[(1-methyltetrazol-5-yl)thio]methyl]xanthine Formula: C19H22N8O2S MolecularWeight: 426.49538

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NN=NN4C

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NN=NN4C

InChI

InChI=1S/C19H22N8O2S/c1-3-4-10-26-14(12-30-19-22-23-24-25(19)2)20-16-15(26)17(28)21-18(29)27(16)11-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3,(H,21,28,29)