4-(triaminopteridin-6-yl)(2H4)phenol

• ChemBase ID: 171397
• Molecular Formular: C12H11N7O
• Molecular Mass: 269.26204
• Monoisotopic Mass: 269.10250801
• SMILES: n1c(c(nc2c1nc(nc2N)N)c1ccc(cc1)O)N
• Canonical SMILES: Oc1ccc(cc1)c1nc2c(N)nc(nc2nc1N)N
• InChI: InChI=1S/C12H11N7O/c13-9-7(5-1-3-6(20)4-2-5)16-8-10(14)18-12(15)19-11(8)17-9/h1-4,20H,(H6,13,14,15,17,18,19)
• InChIKey: QNJVMSASTUDLGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(triaminopteridin-6-yl)(^2H₄)phenol
• IUPAC Traditional name: 4-(triaminopteridin-6-yl)(^2H₄)phenol
• Synonyms: 4-(2,4,7-Triamino-6-pteridinyl)phenol-d4 Hydrochloride; 2,4,7-Triamino-6-(p-hydroxyphenyl-d4)pteridine Hydrochloride; p-Hydroxytriamterene-d4 Hydrochloride; 4-Hydroxy Triamterene-d4 Hydrochloride

Database IDs

• CAS Number: 1184977-36-3
• PubChem SID: 164227307
• PubChem CID: 46781920

CALCULATED PROPERTIES

• Acid pKa: 9.421207
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 0.81085676
• LogD (pH = 7.4): 0.8069148
• Log P: 0.8110061
• Molar Refractivity: 77.1068 cm^3
• Polarizability: 28.579641 Å^3
• Polar Surface Area: 149.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: Light Brown Solid
• Melting Point: >285°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - H971052

A labelled 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)