7-[(E)-3-chloranylbut-2-enyl]-8-(4-chloranylbutylsulfanyl)-3-methyl-purine-2,6-dione

Systemtic Name: 7-[(E)-3-chloranylbut-2-enyl]-8-(4-chloranylbutylsulfanyl)-3-methyl-purine-2,6-dione Openeye Name: 7-[(E)-3-chlorobut-2-enyl]-8-(4-chlorobutylsulfanyl)-3-methyl-purine-2,6-dione CAS Name: 7-[(E)-3-chlorobut-2-enyl]-8-(4-chlorobutylthio)-3-methylpurine-2,6-dione IUPAC Name: 7-[(E)-3-chlorobut-2-enyl]-8-(4-chlorobutylsulfanyl)-3-methylpurine-2,6-dione Traditional Name: 7-[(E)-3-chlorobut-2-enyl]-8-(4-chlorobutylthio)-3-methyl-xanthine Formula: C14H18Cl2N4O2S MolecularWeight: 377.28932

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CCN1C2=C(N=C1SCCCCCl)N(C(=O)NC2=O)C)Cl

Isomeric SMILES

C/C(=C\CN1C2=C(N=C1SCCCCCl)N(C(=O)NC2=O)C)/Cl

InChI

InChI=1S/C14H18Cl2N4O2S/c1-9(16)5-7-20-10-11(19(2)13(22)18-12(10)21)17-14(20)23-8-4-3-6-15/h5H,3-4,6-8H2,1-2H3,(H,18,21,22)/b9-5+