Metabolite 3-OH-nevirapine
- Name
- 3-OH-nevirapine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- GE9FEC7EE7
- CAS number
- Not Available
- Weight
- Average: 282.2973
Monoisotopic: 282.111675712 - Chemical Formula
- C15H14N4O2
- InChI Key
- DANIONWINZEYME-UHFFFAOYSA-N
- InChI
- InChI=1S/C15H14N4O2/c1-8-11(20)7-17-14-12(8)18-15(21)10-3-2-6-16-13(10)19(14)9-4-5-9/h2-3,6-7,9,20H,4-5H2,1H3,(H,18,21)
- IUPAC Name
- 2-cyclopropyl-7-methyl-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,9,12,14-heptaene-6,10-diol
- SMILES
- [H]N1C2=C(C(O)=C([H])N=C2N(C2=C(C([H])=C([H])C([H])=N2)C1=O)C1([H])C([H])([H])C1([H])[H])C([H])([H])[H]
- Reactions
- Nevirapine 3-OH-nevirapine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 170.9943913 predictedDarkChem Lite v0.1.0 [M-H]- 171.0020913 predictedDarkChem Lite v0.1.0 [M-H]- 170.9943913 predictedDarkChem Lite v0.1.0 [M-H]- 171.0020913 predictedDarkChem Lite v0.1.0 [M-H]- 166.46733 predictedDeepCCS 1.0 (2019) [M-H]- 166.46733 predictedDeepCCS 1.0 (2019) [M+H]+ 171.7878913 predictedDarkChem Lite v0.1.0 [M+H]+ 171.9297913 predictedDarkChem Lite v0.1.0 [M+H]+ 171.7878913 predictedDarkChem Lite v0.1.0 [M+H]+ 171.9297913 predictedDarkChem Lite v0.1.0 [M+H]+ 168.82533 predictedDeepCCS 1.0 (2019) [M+H]+ 168.82533 predictedDeepCCS 1.0 (2019) [M+Na]+ 171.3952913 predictedDarkChem Lite v0.1.0 [M+Na]+ 171.3529913 predictedDarkChem Lite v0.1.0 [M+Na]+ 171.3952913 predictedDarkChem Lite v0.1.0 [M+Na]+ 171.3529913 predictedDarkChem Lite v0.1.0 [M+Na]+ 175.51216 predictedDeepCCS 1.0 (2019) [M+Na]+ 175.51216 predictedDeepCCS 1.0 (2019) - External Links
- ChEBI
- 174697
- Predicted Properties
Property Value Source Water Solubility 0.343 mg/mL ALOGPS logP 1.46 ALOGPS logP 2.57 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 4.29 Chemaxon pKa (Strongest Basic) 3.42 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 81.84 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 80.22 m3·mol-1 Chemaxon Polarizability 28.89 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon