sodium 3-methyl-2-(methylsulfanyl)-4,7-dioxo-3,4,7,8-tetrahydropteridin-8-ide

• ChemBase ID: 173997
• Molecular Formular: C8H7N4NaO2S
• Molecular Mass: 246.22155
• Monoisotopic Mass: 246.01874077
• SMILES: c1(=O)n(c(nc2c1ncc(=O)[n-]2)SC)C.[Na+]
• Canonical SMILES: CSc1nc2[n-]c(=O)cnc2c(=O)n1C.[Na+]
• InChI: InChI=1S/C8H8N4O2S.Na/c1-12-7(14)5-6(11-8(12)15-2)10-4(13)3-9-5;/h3H,1-2H3,(H,10,13,14);/q;+1/p-1
• InChIKey: QFLSMXFKXUSKRP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 3-methyl-2-(methylsulfanyl)-4,7-dioxo-3,4,7,8-tetrahydropteridin-8-ide
• IUPAC Traditional name: sodium 3-methyl-2-(methylsulfanyl)-4,7-dioxo-8H-pteridin-8-ide
• Synonyms: 3-Methyl-2-methylthio-4,7(3H,8H)-pteridinedione, Sodium Salt

Database IDs

• CAS Number: 199789-54-3
• PubChem SID: 164229907
• PubChem CID: 71433832

CALCULATED PROPERTIES

• Acid pKa: 7.441579
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.46924797
• LogD (pH = 7.4): 0.23570657
• Log P: 0.47362188
• Molar Refractivity: 65.2617 cm^3
• Polarizability: 20.551666 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Light Yellow Solid
• Melting Point: >300°C

DETAILS

Toronto Research Chemicals - M323030

A useful synthetic intermediate.