2-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]acetic acid

• ChemBase ID: 269665
• Molecular Formular: C9H10N4O4S
• Molecular Mass: 270.2651
• Monoisotopic Mass: 270.04227582
• SMILES: c12c(c(=O)n(c(=O)n1C)C)nc([nH]2)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nc2c([nH]1)n(C)c(=O)n(c2=O)C
• InChI: InChI=1S/C9H10N4O4S/c1-12-6-5(7(16)13(2)9(12)17)10-8(11-6)18-3-4(14)15/h3H2,1-2H3,(H,10,11)(H,14,15)
• InChIKey: POFPCVGHSQJKRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(1,3-dimethyl-2,6-dioxo-9H-purin-8-yl)sulfanyl]acetic acid
• Synonyms: 2-[(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)sulfanyl]acetic acid

Database IDs

• MDL Number: MFCD00549959
• PubChem SID: 164325575
• PubChem CID: 229730

CALCULATED PROPERTIES

• Acid pKa: 3.3111393
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5045571
• LogD (pH = 7.4): -3.7556005
• Log P: -0.32952243
• Molar Refractivity: 62.0892 cm^3
• Polarizability: 23.517984 Å^3
• Polar Surface Area: 106.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 259 - 261°C
• Hydrophobicity(logP): 0.293

Product Information

• Purity: 95%