Metabolite Inosine
- Name
- Inosine
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 268.2261
Monoisotopic: 268.080769514 - Chemical Formula
- C10H12N4O5
- InChI Key
- UGQMRVRMYYASKQ-KQYNXXCUSA-N
- InChI
- InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1
- IUPAC Name
- 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,9-dihydro-3H-purin-6-one
- SMILES
- OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1NC=NC2=O
- Reactions
- Adenosine Inosine
- Inosine Hypoxanthine
- Hypoxanthine Xanthine
- Xanthine Uric acid
- Hypoxanthine Xanthine
- Inosine Hypoxanthine
- Adenosine Inosine
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 169.0414332 predictedDarkChem Lite v0.1.0 [M-H]- 167.9155332 predictedDarkChem Lite v0.1.0 [M-H]- 168.9635332 predictedDarkChem Lite v0.1.0 [M-H]- 149.04985 predictedDeepCCS 1.0 (2019) [M-H]- 169.0414332 predictedDarkChem Lite v0.1.0 [M-H]- 167.9155332 predictedDarkChem Lite v0.1.0 [M-H]- 168.9635332 predictedDarkChem Lite v0.1.0 [M-H]- 149.04985 predictedDeepCCS 1.0 (2019) [M+H]+ 169.7581332 predictedDarkChem Lite v0.1.0 [M+H]+ 168.6665332 predictedDarkChem Lite v0.1.0 [M+H]+ 169.7317332 predictedDarkChem Lite v0.1.0 [M+H]+ 151.44542 predictedDeepCCS 1.0 (2019) [M+H]+ 169.7581332 predictedDarkChem Lite v0.1.0 [M+H]+ 168.6665332 predictedDarkChem Lite v0.1.0 [M+H]+ 169.7317332 predictedDarkChem Lite v0.1.0 [M+H]+ 151.44542 predictedDeepCCS 1.0 (2019) [M+Na]+ 169.1629332 predictedDarkChem Lite v0.1.0 [M+Na]+ 168.3755332 predictedDarkChem Lite v0.1.0 [M+Na]+ 169.6233332 predictedDarkChem Lite v0.1.0 [M+Na]+ 158.05357 predictedDeepCCS 1.0 (2019) [M+Na]+ 169.1629332 predictedDarkChem Lite v0.1.0 [M+Na]+ 168.3755332 predictedDarkChem Lite v0.1.0 [M+Na]+ 169.6233332 predictedDarkChem Lite v0.1.0 [M+Na]+ 158.05357 predictedDeepCCS 1.0 (2019) - External Links
- Human Metabolome Database
- HMDB0000195
- KEGG Compound
- C00294
- ChemSpider
- 5799
- BindingDB
- 50366815
- ChEBI
- 17596
- ChEMBL
- CHEMBL1556
- ZINC
- ZINC000008855117
- PDBe Ligand
- NOS
- Wikipedia
- Inosine
- Predicted Properties
Property Value Source Water Solubility 14.3 mg/mL ALOGPS logP -1.7 ALOGPS logP -2 Chemaxon logS -1.3 ALOGPS pKa (Strongest Acidic) 10.93 Chemaxon pKa (Strongest Basic) 2.74 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 129.2 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 60.9 m3·mol-1 Chemaxon Polarizability 24.6 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon