disodium 6-methyl-2-(methylsulfanyl)-4,7-dioxo-3,4,7,8-tetrahydropteridine-3,8-diide

• ChemBase ID: 173999
• Molecular Formular: C8H6N4Na2O2S
• Molecular Mass: 268.20338
• Monoisotopic Mass: 268.00068501
• SMILES: c1(=O)c2c(nc([n-]1)SC)[n-]c(=O)c(n2)C.[Na+].[Na+]
• Canonical SMILES: CSc1[n-]c(=O)c2c(n1)[n-]c(=O)c(n2)C.[Na+].[Na+]
• InChI: InChI=1S/C8H8N4O2S.2Na/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);;/q;2*+1/p-2
• InChIKey: NWAMVVBCEFWDIX-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 6-methyl-2-(methylsulfanyl)-4,7-dioxo-3,4,7,8-tetrahydropteridine-3,8-diide
• IUPAC Traditional name: disodium 6-methyl-2-(methylsulfanyl)-4,7-dioxo-3,8-dihydropteridine-3,8-diide
• Synonyms: 6-Methyl-2-methylthio-4,7(3H,8H)-pteridinedione Disodium Salt

Database IDs

• CAS Number: 1189712-51-3
• PubChem SID: 164229909
• PubChem CID: 71750467

CALCULATED PROPERTIES

• Acid pKa: 7.396362
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.2124776
• LogD (pH = 7.4): -0.03828901
• Log P: 0.21732813
• Molar Refractivity: 64.0547 cm^3
• Polarizability: 20.2463 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Light Orange Solid

DETAILS

Toronto Research Chemicals - M323040

A useful synthetic intermediate.