8-iodo-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione

• ChemBase ID: 251052
• Molecular Formular: C7H7IN4O2
• Molecular Mass: 306.06055
• Monoisotopic Mass: 305.96137348
• SMILES: c12c(c(=O)n(c(=O)n1C)C)nc([nH]2)I
• Canonical SMILES: Ic1nc2c([nH]1)n(C)c(=O)n(c2=O)C
• InChI: InChI=1S/C7H7IN4O2/c1-11-4-3(9-6(8)10-4)5(13)12(2)7(11)14/h1-2H3,(H,9,10)
• InChIKey: LQDFDEBMWZCIKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-iodo-1,3-dimethyl-2,3,6,9-tetrahydro-1H-purine-2,6-dione
• IUPAC Traditional name: 8-iodo-1,3-dimethyl-9H-purine-2,6-dione
• Synonyms: 8-iodo-1,3-dimethyl-3,9-dihydro-1H-purine-2,6-dione

Database IDs

• MDL Number: MFCD00160128
• PubChem SID: 164306962
• PubChem CID: 96531

CALCULATED PROPERTIES

• Acid pKa: 9.36383
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.24262999
• LogD (pH = 7.4): 0.23856853
• Log P: 0.2426856
• Molar Refractivity: 55.8552 cm^3
• Polarizability: 21.7296 Å^3
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 0.889

Product Information

• Purity: 95%