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

Systemtic Name: 3-butyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-7-propyl-purine-2,6-dione Openeye Name: 3-butyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-7-propyl-purine-2,6-dione CAS Name: 3-butyl-8-[(2,3-dihydro-1,4-benzodioxin-6-ylthio)methyl]-7-propylpurine-2,6-dione IUPAC Name: 3-butyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-7-propylpurine-2,6-dione Traditional Name: 3-butyl-8-[(2,3-dihydro-1,4-benzodioxin-6-ylthio)methyl]-7-propyl-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)OCCO4)CCC

Isomeric SMILES

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

InChI

InChI=1S/C21H26N4O4S/c1-3-5-9-25-19-18(20(26)23-21(25)27)24(8-4-2)17(22-19)13-30-14-6-7-15-16(12-14)29-11-10-28-15/h6-7,12H,3-5,8-11,13H2,1-2H3,(H,23,26,27)