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

Systemtic Name: 7-butyl-8-[(1-cyclopropyl-1,2,3,4-tetrazol-5-yl)sulfanylmethyl]-3-(phenylmethyl)purine-2,6-dione Openeye Name: 3-benzyl-7-butyl-8-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione CAS Name: 7-butyl-8-[[(1-cyclopropyl-5-tetrazolyl)thio]methyl]-3-(phenylmethyl)purine-2,6-dione IUPAC Name: 3-benzyl-7-butyl-8-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]purine-2,6-dione Traditional Name: 3-benzyl-7-butyl-8-[[(1-cyclopropyltetrazol-5-yl)thio]methyl]xanthine Formula: C21H24N8O2S MolecularWeight: 452.53266

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NN=NN4C5CC5

Isomeric SMILES

CCCCN1C(=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3)CSC4=NN=NN4C5CC5

InChI

InChI=1S/C21H24N8O2S/c1-2-3-11-27-16(13-32-21-24-25-26-29(21)15-9-10-15)22-18-17(27)19(30)23-20(31)28(18)12-14-7-5-4-6-8-14/h4-8,15H,2-3,9-13H2,1H3,(H,23,30,31)