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

Systemtic Name: 3-butyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-7-methyl-purine-2,6-dione Openeye Name: 3-butyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-7-methyl-purine-2,6-dione CAS Name: 3-butyl-8-[(2,3-dihydro-1,4-benzodioxin-6-ylthio)methyl]-7-methylpurine-2,6-dione IUPAC Name: 3-butyl-8-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)-7-methylpurine-2,6-dione Traditional Name: 3-butyl-8-[(2,3-dihydro-1,4-benzodioxin-6-ylthio)methyl]-7-methyl-xanthine Formula: C19H22N4O4S MolecularWeight: 402.46738

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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)C

Isomeric SMILES

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

InChI

InChI=1S/C19H22N4O4S/c1-3-4-7-23-17-16(18(24)21-19(23)25)22(2)15(20-17)11-28-12-5-6-13-14(10-12)27-9-8-26-13/h5-6,10H,3-4,7-9,11H2,1-2H3,(H,21,24,25)