8-[(6-bromanyl-1,3-benzodioxol-5-yl)methylsulfanyl]-1,3-dimethyl-7-prop-2-enyl-purine-2,6-dione

Systemtic Name: 8-[(6-bromanyl-1,3-benzodioxol-5-yl)methylsulfanyl]-1,3-dimethyl-7-prop-2-enyl-purine-2,6-dione Openeye Name: 7-allyl-8-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 8-[(6-bromo-1,3-benzodioxol-5-yl)methylthio]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione IUPAC Name: 8-[(6-bromo-1,3-benzodioxol-5-yl)methylsulfanyl]-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione Traditional Name: 7-allyl-8-[(6-bromo-1,3-benzodioxol-5-yl)methylthio]-1,3-dimethyl-xanthine Formula: C18H17BrN4O4S MolecularWeight: 465.32098

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC3=CC4=C(C=C3Br)OCO4)CC=C

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)SCC3=CC4=C(C=C3Br)OCO4)CC=C

InChI

InChI=1S/C18H17BrN4O4S/c1-4-5-23-14-15(21(2)18(25)22(3)16(14)24)20-17(23)28-8-10-6-12-13(7-11(10)19)27-9-26-12/h4,6-7H,1,5,8-9H2,2-3H3