sodium 4-(triaminopteridin-6-yl)phenyl sulfate

• ChemBase ID: 171398
• Molecular Formular: C12H10N7NaO4S
• Molecular Mass: 371.30707
• Monoisotopic Mass: 371.04126712
• SMILES: n1c(c(nc2c1nc(nc2N)N)c1ccc(cc1)OS(=O)(=O)[O-])N.[Na+]
• Canonical SMILES: Nc1nc(N)c2c(n1)nc(c(n2)c1ccc(cc1)OS(=O)(=O)[O-])N.[Na+]
• InChI: InChI=1S/C12H11N7O4S.Na/c13-9-7(5-1-3-6(4-2-5)23-24(20,21)22)16-8-10(14)18-12(15)19-11(8)17-9;/h1-4H,(H,20,21,22)(H6,13,14,15,17,18,19);/q;+1/p-1
• InChIKey: OWFXCWANWRETCS-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-(triaminopteridin-6-yl)phenyl sulfate
• IUPAC Traditional name: sodium 4-(triaminopteridin-6-yl)phenyl sulfate
• Synonyms: 4-(2,4,7-Triamino-6-pteridinyl)phenol 1-(Hydrogen Sulfate) Sodium; Hydroxytriamterene Sulfate Ester Sodium; p-Hydroxytriamterene Sulfate Sodium; 4-Hydroxy Triamterene Sulfate, Sodium Salt

Database IDs

• CAS Number: 1476-48-8
• PubChem SID: 164227308
• PubChem CID: 23719594

CALCULATED PROPERTIES

• Acid pKa: -2.0359468
• H Acceptors: 10
• H Donor: 3
• LogD (pH = 5.5): -2.0407841
• LogD (pH = 7.4): -2.0407069
• Log P: -2.658724
• Molar Refractivity: 85.9769 cm^3
• Polarizability: 33.227894 Å^3
• Polar Surface Area: 196.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: Light Yellow Solid
• Melting Point: >280°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - H971070

A metabolite of Triamterne, a diuretic agent.

REFERENCES

• Vollmer, G., et al.: Arzneim.-Forsch., 31, 529 (1981)
• Gilfrich, H.J., et al.: Eur. J. Clin. Pharmacol., 25, 237 (1981)