7-butyl-8-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxidanylidene-ethyl]sulfanyl-1,3-dimethyl-purine-2,6-dione

Systemtic Name: 7-butyl-8-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxidanylidene-ethyl]sulfanyl-1,3-dimethyl-purine-2,6-dione Openeye Name: 7-butyl-8-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxo-ethyl]sulfanyl-1,3-dimethyl-purine-2,6-dione CAS Name: 7-butyl-8-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]thio]-1,3-dimethylpurine-2,6-dione IUPAC Name: 7-butyl-8-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-1,3-dimethylpurine-2,6-dione Traditional Name: 7-butyl-8-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-keto-ethyl]thio]-1,3-dimethyl-xanthine Formula: C21H24N4O5S MolecularWeight: 444.50406

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=C(N=C1SCC(=O)C3=CC4=C(C=C3)OCCO4)N(C(=O)N(C2=O)C)C

Isomeric SMILES

CCCCN1C2=C(N=C1SCC(=O)C3=CC4=C(C=C3)OCCO4)N(C(=O)N(C2=O)C)C

InChI

InChI=1S/C21H24N4O5S/c1-4-5-8-25-17-18(23(2)21(28)24(3)19(17)27)22-20(25)31-12-14(26)13-6-7-15-16(11-13)30-10-9-29-15/h6-7,11H,4-5,8-10,12H2,1-3H3