Metabolite 4'-OH-triamterene
- Name
- 4'-OH-triamterene
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- YPP1C921EF
- CAS number
- Not Available
- Weight
- Average: 269.268
Monoisotopic: 269.102508002 - Chemical Formula
- C12H11N7O
- InChI Key
- QNJVMSASTUDLGC-UHFFFAOYSA-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)
- IUPAC Name
- 4-(2,4,7-triaminopteridin-6-yl)phenol
- SMILES
- [H]N([H])C1=NC(N([H])[H])=C2N=C(C(=NC2=N1)N([H])[H])C1=C([H])C([H])=C(O)C([H])=C1[H]
- Reactions
- Triamterene 4'-OH-triamterene
- 4'-OH-triamterene 4'-OH-triamterene sulfate
- Triamterene 4'-OH-triamterene
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 167.91179 predictedDeepCCS 1.0 (2019) [M+H]+ 169.85434 predictedDeepCCS 1.0 (2019) [M+Na]+ 175.90373 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 10441055
- ChEMBL
- CHEMBL3544821
- ZINC
- ZINC000013209861
- Predicted Properties
Property Value Source Water Solubility 0.94 mg/mL ALOGPS logP 0.79 ALOGPS logP 0.81 Chemaxon logS -2.5 ALOGPS pKa (Strongest Acidic) 9.42 Chemaxon pKa (Strongest Basic) 1.86 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 149.85 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 77.11 m3·mol-1 Chemaxon Polarizability 26.95 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon