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

• ChemBase ID: 14557
• Molecular Formular: C9H12N4O2S
• Molecular Mass: 240.28218
• Monoisotopic Mass: 240.06809664
• SMILES: c12c(n(c(=O)n(c2=O)C)C)nc(n1CC)S
• Canonical SMILES: CCn1c(S)nc2c1c(=O)n(C)c(=O)n2C
• InChI: InChI=1S/C9H12N4O2S/c1-4-13-5-6(10-8(13)16)11(2)9(15)12(3)7(5)14/h4H2,1-3H3,(H,10,16)
• InChIKey: LZIKZZKYKIJBLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 335403-18-4
• MDL Number: MFCD02231580
• PubChem SID: 160977864
• PubChem CID: 829258

CALCULATED PROPERTIES

• Acid pKa: 7.5984406
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.58530086
• LogD (pH = 7.4): 0.38575894
• Log P: 0.58861953
• Molar Refractivity: 62.0629 cm^3
• Polarizability: 22.753225 Å^3
• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false