(5R,6R,7S,8S)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxylic acid
PubChem CID: 11957433
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| Compound Synonyms | CHEMBL1076842 |
|---|---|
| Topological Polar Surface Area | 133.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 314.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | Q07869 |
| Iupac Name | (5R,6R,7S,8S)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -5.0 |
| Molecular Formula | C9H16N2O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CLJMUGBMMVBGHE-FOCKFDDASA-N |
| Fcsp3 | 0.8888888888888888 |
| Logs | -1.652 |
| Rotatable Bond Count | 2.0 |
| Logd | -0.174 |
| Compound Name | (5R,6R,7S,8S)-6,7,8-trihydroxy-5-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,2-a]pyridine-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 248.101 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 248.101 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 248.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.9218430000000004 |
| Inchi | InChI=1S/C9H16N2O6/c12-2-4-5(13)6(14)7(15)8-10-3(9(16)17)1-11(4)8/h3-8,10,12-15H,1-2H2,(H,16,17)/t3?,4-,5-,6+,7-,8?/m1/s1 |
| Smiles | C1C(NC2N1[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)C(=O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fraxinus Excelsior (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all