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

Systemtic Name: 3-butyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-7-ethyl-purine-2,6-dione Openeye Name: 3-butyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-7-ethyl-purine-2,6-dione CAS Name: 3-butyl-8-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylthio)methyl]-7-ethylpurine-2,6-dione IUPAC Name: 3-butyl-8-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanylmethyl)-7-ethylpurine-2,6-dione Traditional Name: 3-butyl-8-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylthio)methyl]-7-ethyl-xanthine Formula: C21H26N4O4S MolecularWeight: 430.52054

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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)CC

Isomeric SMILES

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

InChI

InChI=1S/C21H26N4O4S/c1-3-5-9-25-19-18(20(26)23-21(25)27)24(4-2)17(22-19)13-30-14-7-8-15-16(12-14)29-11-6-10-28-15/h7-8,12H,3-6,9-11,13H2,1-2H3,(H,23,26,27)