potassium 4-(2,6-dioxo-1-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)benzene-1-sulfonate

• ChemBase ID: 154413
• Molecular Formular: C14H13KN4O5S
• Molecular Mass: 388.44012
• Monoisotopic Mass: 388.02437222
• SMILES: CCCn1c(=O)c2c([nH]c1=O)nc([nH]2)c1ccc(cc1)S(=O)(=O)O[K]
• Canonical SMILES: CCCn1c(=O)[nH]c2c(c1=O)[nH]c(n2)c1ccc(cc1)S(=O)(=O)O[K]
• InChI: InChI=1S/C14H14N4O5S.K/c1-2-7-18-13(19)10-12(17-14(18)20)16-11(15-10)8-3-5-9(6-4-8)24(21,22)23;/h3-6H,2,7H2,1H3,(H,15,16)(H,17,20)(H,21,22,23);/q;+1/p-1
• InChIKey: CJOWSBOERSTJAR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 4-(2,6-dioxo-1-propyl-2,3,6,7-tetrahydro-1H-purin-8-yl)benzene-1-sulfonate
• IUPAC Traditional name: potassium 4-(2,6-dioxo-1-propyl-3,7-dihydropurin-8-yl)benzenesulfonate
• Synonyms: 1-Propyl-8-(4-sulfophenyl)xanthine potassium salt hydrate; PSB 1115 potassium salt hydrate

Database IDs

• CAS Number: 409344-71-4(anhydrous)
• MDL Number: MFCD07784510
• PubChem SID: 24724569; 162248552
• PubChem CID: 16078995

CALCULATED PROPERTIES

• Acid pKa: 7.1305194
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6551838
• LogD (pH = 7.4): 2.2961879
• Log P: 2.664
• Molar Refractivity: 95.6009 cm^3
• Polarizability: 35.312614 Å^3
• Polar Surface Area: 121.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ~4 mg/mL; H2O: soluble ≥2.5 mg/mL
• Apperance: off-white solid

Safety Information

• Storage Condition: desiccated
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C14H13KN4O5S · xH2O

DETAILS

Sigma Aldrich - P0373

Biochem/physiol Actions
PSB 1115 is a highly selective, water-soluble, human A2B adenosine receptor antagonist.