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

Systemtic Name: 7-[(Z)-3-chloranylbut-2-enyl]-3-methyl-8-(2-oxidanylidenepropylsulfanyl)purine-2,6-dione Openeye Name: 8-acetonylsulfanyl-7-[(Z)-3-chlorobut-2-enyl]-3-methyl-purine-2,6-dione CAS Name: 7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-(2-oxopropylthio)purine-2,6-dione IUPAC Name: 7-[(Z)-3-chlorobut-2-enyl]-3-methyl-8-(2-oxopropylsulfanyl)purine-2,6-dione Traditional Name: 8-(acetonylthio)-7-[(Z)-3-chlorobut-2-enyl]-3-methyl-xanthine Formula: C13H15ClN4O3S MolecularWeight: 342.8012

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H15ClN4O3S/c1-7(14)4-5-18-9-10(15-13(18)22-6-8(2)19)17(3)12(21)16-11(9)20/h4H,5-6H2,1-3H3,(H,16,20,21)/b7-4-