1,3,7-trimethyl-5-sulfanyl-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione

• ChemBase ID: 114907
• Molecular Formular: C9H10N4O2S
• Molecular Mass: 238.2663
• Monoisotopic Mass: 238.05244658
• SMILES: n1(c(=O)n(c2c(c1=O)c(nc(n2)C)S)C)C
• Canonical SMILES: Cc1nc(S)c2c(n1)n(C)c(=O)n(c2=O)C
• InChI: InChI=1S/C9H10N4O2S/c1-4-10-6-5(7(16)11-4)8(14)13(3)9(15)12(6)2/h1-3H3,(H,10,11,16)
• InChIKey: FCQKRMXKSKQKQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,7-trimethyl-5-sulfanyl-1H,2H,3H,4H-[1,3]diazino[4,5-d]pyrimidine-2,4-dione
• IUPAC Traditional name: 1,3,7-trimethyl-5-sulfanyl-[1,3]diazino[4,5-d]pyrimidine-2,4-dione
• Synonyms: 5-mercapto-1,3,7-trimethylpyrimido[4,5-{d}]pyrimidine-2,4(1{H},3{H})-dione

Database IDs

• MDL Number: MFCD09048560
• PubChem SID: 162101087
• PubChem CID: 12503258

CALCULATED PROPERTIES

• Acid pKa: 7.107118
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7814147
• LogD (pH = 7.4): 0.34928355
• Log P: 0.79163444
• Molar Refractivity: 61.7142 cm^3
• Polarizability: 22.310179 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.49

Product Information

• Purity: 95+%