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

Systemtic Name: 3-butyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-7-ethyl-purine-2,6-dione Openeye Name: 3-butyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-7-ethyl-purine-2,6-dione CAS Name: 3-butyl-8-[(2,3-dihydro-1,4-benzodioxin-6-ylthio)methyl]-7-ethylpurine-2,6-dione IUPAC Name: 3-butyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-7-ethylpurine-2,6-dione Traditional Name: 3-butyl-8-[(2,3-dihydro-1,4-benzodioxin-6-ylthio)methyl]-7-ethyl-xanthine Formula: C20H24N4O4S MolecularWeight: 416.49396

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=CC4=C(C=C3)OCCO4)CC

Isomeric SMILES

CCCCN1C2=C(C(=O)NC1=O)N(C(=N2)CSC3=CC4=C(C=C3)OCCO4)CC

InChI

InChI=1S/C20H24N4O4S/c1-3-5-8-24-18-17(19(25)22-20(24)26)23(4-2)16(21-18)12-29-13-6-7-14-15(11-13)28-10-9-27-14/h6-7,11H,3-5,8-10,12H2,1-2H3,(H,22,25,26)