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

Systemtic Name: 7-[(E)-3-chloranylbut-2-enyl]-8-(2-hydroxyethylsulfanyl)-3-methyl-purine-2,6-dione Openeye Name: 7-[(E)-3-chlorobut-2-enyl]-8-(2-hydroxyethylsulfanyl)-3-methyl-purine-2,6-dione CAS Name: 7-[(E)-3-chlorobut-2-enyl]-8-(2-hydroxyethylthio)-3-methylpurine-2,6-dione IUPAC Name: 7-[(E)-3-chlorobut-2-enyl]-8-(2-hydroxyethylsulfanyl)-3-methylpurine-2,6-dione Traditional Name: 7-[(E)-3-chlorobut-2-enyl]-8-(2-hydroxyethylthio)-3-methyl-xanthine Formula: C12H15ClN4O3S MolecularWeight: 330.7905

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Descriptors Computed from Structure

Canonical SMILES:

CC(=CCN1C2=C(N=C1SCCO)N(C(=O)NC2=O)C)Cl

Isomeric SMILES

C/C(=C\CN1C2=C(N=C1SCCO)N(C(=O)NC2=O)C)/Cl

InChI

InChI=1S/C12H15ClN4O3S/c1-7(13)3-4-17-8-9(14-12(17)21-6-5-18)16(2)11(20)15-10(8)19/h3,18H,4-6H2,1-2H3,(H,15,19,20)/b7-3+