5,5-dimethyl-2-(7H-purin-6-ylsulfanyl)cyclohexane-1,3-dione

Systemtic Name: 5,5-dimethyl-2-(7H-purin-6-ylsulfanyl)cyclohexane-1,3-dione Openeye Name: 5,5-dimethyl-2-(7H-purin-6-ylsulfanyl)cyclohexane-1,3-dione CAS Name: 5,5-dimethyl-2-(7H-purin-6-ylthio)cyclohexane-1,3-dione IUPAC Name: 5,5-dimethyl-2-(7H-purin-6-ylsulfanyl)cyclohexane-1,3-dione Traditional Name: 5,5-dimethyl-2-(7H-purin-6-ylthio)cyclohexane-1,3-quinone Formula: C13H14N4O2S MolecularWeight: 290.34086

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1(CC(=O)C(C(=O)C1)SC2=NC=NC3=C2NC=N3)C

Isomeric SMILES

CC1(CC(=O)C(C(=O)C1)SC2=NC=NC3=C2NC=N3)C

InChI

InChI=1S/C13H14N4O2S/c1-13(2)3-7(18)10(8(19)4-13)20-12-9-11(15-5-14-9)16-6-17-12/h5-6,10H,3-4H2,1-2H3,(H,14,15,16,17)