1,3-dimethyl-8-sulfanyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 257136
• Molecular Formular: C7H8N4O2S
• Molecular Mass: 212.22902
• Monoisotopic Mass: 212.03679652
• SMILES: c12c(c(=O)n(c(=O)n1C)C)[nH]c(n2)S
• Canonical SMILES: Sc1[nH]c2c(n1)n(C)c(=O)n(c2=O)C
• InChI: InChI=1S/C7H8N4O2S/c1-10-4-3(8-6(14)9-4)5(12)11(2)7(10)13/h1-2H3,(H2,8,9,14)
• InChIKey: NBQIXPZKEFZVMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-8-sulfanyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 1,3-dimethyl-8-sulfanyl-7H-purine-2,6-dione
• Synonyms: 8-mercapto-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

Database IDs

• MDL Number: MFCD00160116
• PubChem SID: 164313046
• PubChem CID: 736380

CALCULATED PROPERTIES

• Acid pKa: 6.3364086
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.045100592
• LogD (pH = 7.4): -1.1634166
• Log P: 0.008135527
• Molar Refractivity: 52.4176 cm^3
• Polarizability: 19.189821 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 328 - 330°C
• Hydrophobicity(logP): 0.802

Product Information

• Purity: 95%