4-ethoxy-3-{1-methyl-7-oxo-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}benzene-1-sulfonic acid

• ChemBase ID: 165807
• Molecular Formular: C17H20N4O5S
• Molecular Mass: 392.4295
• Monoisotopic Mass: 392.11544076
• SMILES: OS(=O)(=O)c1ccc(c(c1)c1nc2c(c(=O)[nH]1)n(nc2CCC)C)OCC
• Canonical SMILES: CCCc1nn(c2c1nc([nH]c2=O)c1cc(ccc1OCC)S(=O)(=O)O)C
• InChI: InChI=1S/C17H20N4O5S/c1-4-6-12-14-15(21(3)20-12)17(22)19-16(18-14)11-9-10(27(23,24)25)7-8-13(11)26-5-2/h7-9H,4-6H2,1-3H3,(H,18,19,22)(H,23,24,25)
• InChIKey: DFABUTFBIDMPKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-3-{1-methyl-7-oxo-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}benzene-1-sulfonic acid
• IUPAC Traditional name: 4-ethoxy-3-{1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl}benzenesulfonic acid
• Synonyms: 3-(4,7-Dihydro-1-methyl-7-oxo-3-propyl-1H-pyrazolo[4,3-d]pyrimidin-5-yl)-4-ethoxybenzenesulfonic Acid; Demethylpiperazinyl Sildenafil Sulfonic Acid

Database IDs

• PubChem SID: 162259940
• PubChem CID: 71315406

CALCULATED PROPERTIES

• Acid pKa: -2.476323
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.74451417
• LogD (pH = 7.4): -0.7534121
• Log P: -0.07555372
• Molar Refractivity: 112.495 cm^3
• Polarizability: 37.6613 Å^3
• Polar Surface Area: 122.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: Pale Yellow Solid
• Melting Point: 148-151°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - D231235

Demethylpiperazinyl Sildenafil Sulfonic acid is an impurity of Sildenafil citrate (S435000).