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

Systemtic Name: 7-butyl-3-(phenylmethyl)-8-[(1-propan-2-yl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-8-[(1-isopropyltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione CAS Name: 7-butyl-3-(phenylmethyl)-8-[[(1-propan-2-yl-5-tetrazolyl)thio]methyl]purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-8-[(1-propan-2-yltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-8-[[(1-isopropyltetrazol-5-yl)thio]methyl]xanthine Formula: C21H26N8O2S MolecularWeight: 454.54854

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H26N8O2S/c1-4-5-11-27-16(13-32-21-24-25-26-29(21)14(2)3)22-18-17(27)19(30)23-20(31)28(18)12-15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3,(H,23,30,31)