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

Systemtic Name: 3-methyl-8-(3-oxidanylidenebutan-2-ylsulfanyl)-7-prop-2-enyl-purine-2,6-dione Openeye Name: 7-allyl-3-methyl-8-(1-methyl-2-oxo-propyl)sulfanyl-purine-2,6-dione CAS Name: 3-methyl-8-(3-oxobutan-2-ylthio)-7-prop-2-enylpurine-2,6-dione IUPAC Name: 3-methyl-8-(3-oxobutan-2-ylsulfanyl)-7-prop-2-enylpurine-2,6-dione Traditional Name: 7-allyl-8-[(2-keto-1-methyl-propyl)thio]-3-methyl-xanthine Formula: C13H16N4O3S MolecularWeight: 308.35614

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C13H16N4O3S/c1-5-6-17-9-10(16(4)12(20)15-11(9)19)14-13(17)21-8(3)7(2)18/h5,8H,1,6H2,2-4H3,(H,15,19,20)