4-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)benzene-1-sulfonic acid hydrate

• ChemBase ID: 132876
• Molecular Formular: C13H14N4O6S
• Molecular Mass: 354.33846
• Monoisotopic Mass: 354.06340519
• SMILES: Cn1c2c(c(=O)n(c1=O)C)[nH]c(n2)c1ccc(cc1)S(=O)(=O)O.O
• Canonical SMILES: Cn1c2nc([nH]c2c(=O)n(c1=O)C)c1ccc(cc1)S(=O)(=O)O.O
• InChI: InChI=1S/C13H12N4O5S.H2O/c1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)7-3-5-8(6-4-7)23(20,21)22;/h3-6H,1-2H3,(H,14,15)(H,20,21,22);1H2
• InChIKey: AYQOEZBHENEBEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)benzene-1-sulfonic acid hydrate
• IUPAC Traditional name: 4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonic acid hydrate
• Synonyms: 8-Pspt; 8-SPT; 8-(p-Sulfophenyl)theophylline hydrate

Database IDs

• CAS Number: 80206-91-3(anhydrous)
• MDL Number: MFCD11045953
• PubChem SID: 162227153; 24277683
• PubChem CID: 18528136

CALCULATED PROPERTIES

• Acid pKa: -2.4184763
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9485081
• LogD (pH = 7.4): -2.2991858
• Log P: -1.5921456
• Molar Refractivity: 90.6586 cm^3
• Polarizability: 30.998323 Å^3
• Polar Surface Area: 123.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.1 M HCl: soluble15 mg/mL; DMSO: >10 mg/mL; ethanol: soluble12 mg/mL; H2O: soluble12 mg/mL
• Apperance: white solid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... ADORA1(134), ADORA2A(135), ADORA2B(136), ADORA3(140)rat ... Adora1(29290), Adora2a(25369)

Product Information

• Purity: ≥98% (HPLC)

DETAILS

Sigma Aldrich - A013

Reconstitution
Solutions may be stored for several days at 4 °C.
Biochem/physiol Actions
Polar adenosine receptor antagonist, which penetrates cells to a limited extent and is relatively soluble in water.