(2R,3R,4R,5S)-2-(hydroxymethyl)piperidin-1-ium-3,4,5-triol
PubChem CID: 21769099
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 2jke, 2pwd, 3gbe, 3gxt, 3qfz, 4iid, DNJ |
|---|---|
| Topological Polar Surface Area | 97.5 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 132.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3R,4R,5S)-2-(hydroxymethyl)piperidin-1-ium-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | -2.3 |
| Molecular Formula | C6H14NO4+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | LXBIFEVIBLOUGU-JGWLITMVSA-O |
| Fcsp3 | 1.0 |
| Logs | -0.086 |
| Rotatable Bond Count | 1.0 |
| Logd | -2.144 |
| Compound Name | (2R,3R,4R,5S)-2-(hydroxymethyl)piperidin-1-ium-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 164.092 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 164.092 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 164.18 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.34207779999999993 |
| Inchi | InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/p+1/t3-,4+,5-,6-/m1/s1 |
| Smiles | C1[C@@H]([C@H]([C@@H]([C@H]([NH2+]1)CO)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Morus Mongolica (Plant) Rel Props:Source_db:cmaup_ingredients