6-methyl-2-(methylsulfanyl)-3,4,7,8-tetrahydropteridine-4,7-dione

• ChemBase ID: 173998
• Molecular Formular: C8H8N4O2S
• Molecular Mass: 224.23972
• Monoisotopic Mass: 224.03679652
• SMILES: c1(=O)[nH]c(nc2c1nc(c(=O)[nH]2)C)SC
• Canonical SMILES: CSc1nc2[nH]c(=O)c(nc2c(=O)[nH]1)C
• InChI: InChI=1S/C8H8N4O2S/c1-3-6(13)10-5-4(9-3)7(14)12-8(11-5)15-2/h1-2H3,(H2,10,11,12,13,14)
• InChIKey: BIVZDTOEJMRHRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2-(methylsulfanyl)-3,4,7,8-tetrahydropteridine-4,7-dione
• IUPAC Traditional name: 6-methyl-2-(methylsulfanyl)-3,8-dihydropteridine-4,7-dione
• Synonyms: 2,3-Dihydro-6-methyl-2-(methylthio)-4,7(1H,4aH)-pteridinedione; NSC 650997; 6-Methyl-2-methylthio-4,7(3H,8H)-pteridinedione

Database IDs

• CAS Number: 138612-37-0
• PubChem SID: 164229908
• PubChem CID: 373966

CALCULATED PROPERTIES

• Acid pKa: 7.396362
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.2124776
• LogD (pH = 7.4): -0.03828901
• Log P: 0.21732813
• Molar Refractivity: 65.6547 cm^3
• Polarizability: 20.836367 Å^3
• Polar Surface Area: 82.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Orangish Solid

DETAILS

Toronto Research Chemicals - M323035

A useful synthetic intermediate.