Metabolite Desmethylranitidine
- Name
- Desmethylranitidine
- Description
- Not Available
- Structure
Structure for Desmethylranitidine
- Synonyms
- Not Available
- UNII
- L0OF19OW3L
- CAS number
- Not Available
- Weight
- Average: 300.38
Monoisotopic: 300.125611694 - Chemical Formula
- C12H20N4O3S
- InChI Key
- WZLBVRXZNDXPPW-XYOKQWHBSA-N
- InChI
- InChI=1S/C12H20N4O3S/c1-13-7-10-3-4-11(19-10)9-20-6-5-15-12(14-2)8-16(17)18/h3-4,8,13-15H,5-7,9H2,1-2H3/b12-8+
- IUPAC Name
- methyl[(5-{[(2-{[(E)-1-(methylamino)-2-nitroethenyl]amino}ethyl)sulfanyl]methyl}furan-2-yl)methyl]amine
- SMILES
- [H]N(\C(N([H])C([H])([H])C([H])([H])SC([H])([H])C1=C([H])C([H])=C(O1)C([H])([H])NC([H])([H])[H])=C(\[H])[N+]([O-])=O)C([H])([H])[H]
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 176.71785 predictedDeepCCS 1.0 (2019) [M+H]+ 179.00371 predictedDeepCCS 1.0 (2019) [M+Na]+ 184.91624 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 8555507
- ZINC
- ZINC000022056415
- Predicted Properties
Property Value Source Water Solubility 0.0672 mg/mL ALOGPS logP 0.2 ALOGPS logP 0.61 Chemaxon logS -3.6 ALOGPS pKa (Strongest Basic) 8.4 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 92.37 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 88.85 m3·mol-1 Chemaxon Polarizability 32.83 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon