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

Systemtic Name: 7-butyl-8-[(1-tert-butyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-8-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione CAS Name: 7-butyl-8-[[(1-tert-butyl-5-tetrazolyl)thio]methyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-8-[(1-tert-butyltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-8-[[(1-tert-butyltetrazol-5-yl)thio]methyl]xanthine Formula: C22H28N8O2S MolecularWeight: 468.57512

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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)C

Isomeric SMILES

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

InChI

InChI=1S/C22H28N8O2S/c1-5-6-12-28-16(14-33-21-25-26-27-30(21)22(2,3)4)23-18-17(28)19(31)24-20(32)29(18)13-15-10-8-7-9-11-15/h7-11H,5-6,12-14H2,1-4H3,(H,24,31,32)