Metabolite N-desalkyludenafil
- Name
- N-desalkyludenafil
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- 5QYQ515AHL
- CAS number
- Not Available
- Weight
- Average: 405.471
Monoisotopic: 405.147074939 - Chemical Formula
- C18H23N5O4S
- InChI Key
- WQAFYWMRZOZKJD-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H23N5O4S/c1-4-6-13-15-16(23(3)22-13)18(24)21-17(20-15)12-10-11(28(19,25)26)7-8-14(12)27-9-5-2/h7-8,10H,4-6,9H2,1-3H3,(H2,19,25,26)(H,20,21,24)
- IUPAC Name
- 3-{1-methyl-7-oxo-3-propyl-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}-4-propoxybenzene-1-sulfonamide
- SMILES
- CCCOC1=C(C=C(C=C1)S(N)(=O)=O)C1=NC2=C(N(C)N=C2CCC)C(=O)N1
- Reactions
- Udenafil N-desalkyludenafil
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 213.0569043 predictedDarkChem Lite v0.1.0 [M-H]- 191.98697 predictedDeepCCS 1.0 (2019) [M+H]+ 213.6015043 predictedDarkChem Lite v0.1.0 [M+H]+ 194.34499 predictedDeepCCS 1.0 (2019) [M+Na]+ 213.0590043 predictedDarkChem Lite v0.1.0 [M+Na]+ 201.14279 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0061071
- ChemSpider
- 8199820
- ChEBI
- 168835
- Predicted Properties
Property Value Source Water Solubility 0.201 mg/mL ALOGPS logP 2.76 ALOGPS logP 1.58 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 7.61 Chemaxon pKa (Strongest Basic) -1.4 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 128.67 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 118.55 m3·mol-1 Chemaxon Polarizability 42.34 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