3-butyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-7-propyl-purine-2,6-dione

Systemtic Name: 3-butyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-7-propyl-purine-2,6-dione Openeye Name: 3-butyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-7-propyl-purine-2,6-dione CAS Name: 3-butyl-8-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylthio)methyl]-7-propylpurine-2,6-dione IUPAC Name: 3-butyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-7-propylpurine-2,6-dione Traditional Name: 3-butyl-8-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylthio)methyl]-7-propyl-xanthine Formula: C22H28N4O4S MolecularWeight: 444.54712

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=CC4=C(C=C3)OCCCO4)CCC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=CC4=C(C=C3)OCCCO4)CCC

InChI

InChI=1S/C22H28N4O4S/c1-3-5-10-26-20-19(21(27)24-22(26)28)25(9-4-2)18(23-20)14-31-15-7-8-16-17(13-15)30-12-6-11-29-16/h7-8,13H,3-6,9-12,14H2,1-2H3,(H,24,27,28)