1,3-dimethyl-8-(3-oxidanylidenebutan-2-ylsulfanyl)-7-prop-2-enyl-purine-2,6-dione

Systemtic Name: 1,3-dimethyl-8-(3-oxidanylidenebutan-2-ylsulfanyl)-7-prop-2-enyl-purine-2,6-dione Openeye Name: 7-allyl-1,3-dimethyl-8-(1-methyl-2-oxo-propyl)sulfanyl-purine-2,6-dione CAS Name: 1,3-dimethyl-8-(3-oxobutan-2-ylthio)-7-prop-2-enylpurine-2,6-dione IUPAC Name: 1,3-dimethyl-8-(3-oxobutan-2-ylsulfanyl)-7-prop-2-enylpurine-2,6-dione Traditional Name: 7-allyl-8-[(2-keto-1-methyl-propyl)thio]-1,3-dimethyl-xanthine Formula: C14H18N4O3S MolecularWeight: 322.38272

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)C)SC1=NC2=C(N1CC=C)C(=O)N(C(=O)N2C)C

Isomeric SMILES

CC(C(=O)C)SC1=NC2=C(N1CC=C)C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C14H18N4O3S/c1-6-7-18-10-11(15-13(18)22-9(3)8(2)19)16(4)14(21)17(5)12(10)20/h6,9H,1,7H2,2-5H3