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

Systemtic Name: 7-[(E)-3-chloranylbut-2-enyl]-3-methyl-8-prop-2-enylsulfanyl-purine-2,6-dione Openeye Name: 8-allylsulfanyl-7-[(E)-3-chlorobut-2-enyl]-3-methyl-purine-2,6-dione CAS Name: 7-[(E)-3-chlorobut-2-enyl]-3-methyl-8-(prop-2-enylthio)purine-2,6-dione IUPAC Name: 7-[(E)-3-chlorobut-2-enyl]-3-methyl-8-prop-2-enylsulfanylpurine-2,6-dione Traditional Name: 8-(allylthio)-7-[(E)-3-chlorobut-2-enyl]-3-methyl-xanthine Formula: C13H15ClN4O2S MolecularWeight: 326.8018

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CCN1C2=C(N=C1SCC=C)N(C(=O)NC2=O)C)Cl

Isomeric SMILES

C/C(=C\CN1C2=C(N=C1SCC=C)N(C(=O)NC2=O)C)/Cl

InChI

InChI=1S/C13H15ClN4O2S/c1-4-7-21-13-15-10-9(18(13)6-5-8(2)14)11(19)16-12(20)17(10)3/h4-5H,1,6-7H2,2-3H3,(H,16,19,20)/b8-5+