Metabolite N-Desmethyl sildenafil
- Name
- N-Desmethyl sildenafil
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 376.43
Monoisotopic: 376.120526314 - Chemical Formula
- C17H20N4O4S
- InChI Key
- VACAHCFUDUBDNR-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H20N4O4S/c1-4-6-12-14-15(21(3)20-12)17(22)19-16(18-14)11-9-10(26(23)24)7-8-13(11)25-5-2/h7-9,26H,4-6H2,1-3H3,(H,18,19,22)
- IUPAC Name
- 5-(2-ethoxy-5-sulfonylphenyl)-1-methyl-3-propyl-1H,4H,7H-pyrazolo[4,3-d]pyrimidin-7-one
- SMILES
- [H]N1C2=C(N(N=C2C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C(=O)N=C1C1=C(OC([H])([H])C([H])([H])[H])C([H])=C([H])C(=C1[H])S(=O)=O
- Reactions
- Sildenafil N-Desmethyl sildenafil
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 174.94177 predictedDeepCCS 1.0 (2019) [M+H]+ 176.86095 predictedDeepCCS 1.0 (2019) [M+Na]+ 183.261 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.134 mg/mL ALOGPS logP 1.51 ALOGPS logP 1.87 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 5.3 Chemaxon pKa (Strongest Basic) -1.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 102.65 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 110.3 m3·mol-1 Chemaxon Polarizability 39 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 Yes Chemaxon