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Theobromine-8-sulfonic acid

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Identification
Molecular formula
C11H10N4O6S
CAS number
51971-29-8
IUPAC name
4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid
State
State

At room temperature, Theobromine-8-sulfonic acid is typically in a solid state. Its crystalline form is stable, making it primarily suitable for use in analytical and chemical applications. The compound maintains its solid form unless subjected to temperatures where melting occurs.

Melting point (Celsius)
0.00
Melting point (Kelvin)
0.00
Boiling point (Celsius)
0.00
Boiling point (Kelvin)
0.00
General information
Molecular weight
312.29g/mol
Molar mass
312.2930g/mol
Density
0.0000g/cm3
Appearence

Theobromine-8-sulfonic acid typically appears as a crystalline solid. It can present itself in various forms, including powders or crystals, depending on its particular preparation and purity. The compound is known for its consistency among similar purine derivatives.

Comment on solubility

Solubility of 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid

The solubility of 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid, with the molecular formula C11H10N4O6S, can exhibit interesting characteristics influenced by its functional groups and molecular structure. Below are key points to consider regarding its solubility:

  • Water Solubility: The presence of the -SO3H (sulfonic acid) group typically enhances solubility in water due to its ionic nature.
  • Polarity: The compound has polar functional groups, which can contribute to its ability to dissolve in polar solvents.
  • Solvate Interaction: The hydrogen-bonding ability of the carboxylic and sulfonic acid groups may also promote interactions with water molecules, assisting in solvation.
  • pH Dependence: The solubility may vary with pH changes, as the sulfonic acid group can ionize, further increasing its overall solubility.

In summary, solubility is highly >dependent on structural features and environmental conditions, making the compound likely soluble in water and polar solvents while potentially being less soluble in nonpolar solvents. As always, empirical testing is essential to validate predicted solubility under specific conditions.

Interesting facts

Interesting Facts about 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid

This fascinating compound, often used in biochemical research, belongs to the class of purine derivatives. It presents a unique fusion of aromatic and heterocyclic structures, which contributes to its appealing chemical properties. Here are some intriguing aspects:

  • Biomedical Relevance: The presence of purine moieties often hints at biological activity, as purines are fundamental components of nucleic acids—DNA and RNA—in living organisms.
  • pH Sensitivity: This compound features a sulfonic acid group, which suggests it can serve as a pH indicator or react under varying acidity conditions, making it a valuable tool in titrations and pH measurements.
  • Structural Diversity: The unique configuration of substituted groups gives this compound the ability to interact with other biomolecules, potentially aiding in drug design by targeting specific biological pathways.
  • Potential Applications: Its derivatives may show promise in pharmaceuticals, especially in developing anti-cancer or antiviral agents, due to their interaction with cellular machinery.
  • Research Interest: Chemists are keen on studying such compounds to explore their reactivity, stability, and potential synthetic applications in organic chemistry.

In conclusion, 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid stands out not only for its complex structure but also for its potential implications in scientific research and medicine. The combination of a purine base with a sulfonic acid group opens avenues for innovative applications and deeper understanding in the fields of biochemistry and pharmacology.

Synonyms
8-(p-Sulfophenyl)theophylline
80206-91-3
Psp-theophylline
8-(4-Sulfophenyl)theophylline
8-Pspt
8-SPT
8-Sulfophenyltheophylline
8-Sulphophenyltheophylline
4-(1,3-dimethyl-2,6-dioxo-2,3,6,9-tetrahydro-1H-purin-8-yl)benzenesulfonic acid
4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid
CHEMBL8488
8(-p-Sulfophenyl)theophylline
8-(P-Sulfophenyl)Thiophylline
DTXSID90230152
4-(2,3,6,7-Tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl)benzenesulfonic acid
Benzenesulfonic acid, 4-(2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl)-
Lopac-A-013
4-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)benzenesulfonic acid
Lopac0_000135
SCHEMBL1320226
8-(p-Sulfophenyl)-theophylline
BDBM82023
DTXCID90152643
LXJSJIXZOAMHTG-UHFFFAOYSA-N
HMS3260K12
NSC_1908
Tox21_500135
BDBM50391228
PDSP1_000449
PDSP2_000447
STK505874
AKOS005172213
CCG-204230
LP00135
SDCCGSBI-0050123.P002
NCGC00015000-01
NCGC00015000-02
NCGC00015000-03
NCGC00015000-04
NCGC00015000-05
NCGC00015000-08
NCGC00093625-01
NCGC00093625-02
NCGC00093625-03
NCGC00260820-01
FS138816
PD015424
CAS_80206-91-3
A-013
EU-0100135
SR-01000075188
SR-01000075188-1
4-(1,3-Dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-benzenesulfonic acid
Benzenesulfonic acid, 4-(2,3,6,9-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl)-