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

Systemtic Name: 7-[(E)-3-chloranylbut-2-enyl]-3-methyl-8-(2-oxidanylpropylsulfanyl)purine-2,6-dione Openeye Name: 7-[(E)-3-chlorobut-2-enyl]-8-(2-hydroxypropylsulfanyl)-3-methyl-purine-2,6-dione CAS Name: 7-[(E)-3-chlorobut-2-enyl]-8-(2-hydroxypropylthio)-3-methylpurine-2,6-dione IUPAC Name: 7-[(E)-3-chlorobut-2-enyl]-8-(2-hydroxypropylsulfanyl)-3-methylpurine-2,6-dione Traditional Name: 7-[(E)-3-chlorobut-2-enyl]-8-(2-hydroxypropylthio)-3-methyl-xanthine Formula: C13H17ClN4O3S MolecularWeight: 344.81708

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Descriptors Computed from Structure

Canonical SMILES:

CC(CSC1=NC2=C(N1CC=C(C)Cl)C(=O)NC(=O)N2C)O

Isomeric SMILES

CC(CSC1=NC2=C(N1C/C=C(\C)/Cl)C(=O)NC(=O)N2C)O

InChI

InChI=1S/C13H17ClN4O3S/c1-7(14)4-5-18-9-10(15-13(18)22-6-8(2)19)17(3)12(21)16-11(9)20/h4,8,19H,5-6H2,1-3H3,(H,16,20,21)/b7-4+