(2R,3S,4S,5S)-2-(2-hydroxyethyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol
PubChem CID: 44593591
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| Compound Synonyms | CHEMBL464569, BDBM50259958, 2,5-imino-2,5,6-trideoxy-D-gulo-heptitol, (2R,3S,4S,5S)-2-(2-hydroxyethyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol |
|---|---|
| Topological Polar Surface Area | 93.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 12.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 143.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | Q2KIM0, P53051, Q6P7A9, P10482, Q4FZV0, Q58D55, P23739, Q02401, I3LIR5 |
| Iupac Name | (2R,3S,4S,5S)-2-(2-hydroxyethyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | -2.0 |
| Molecular Formula | C7H15NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AGFACLQFIYFFOI-BWBBJGPYSA-N |
| Fcsp3 | 1.0 |
| Logs | 0.204 |
| Rotatable Bond Count | 3.0 |
| Logd | -1.675 |
| Compound Name | (2R,3S,4S,5S)-2-(2-hydroxyethyl)-5-(hydroxymethyl)pyrrolidine-3,4-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 177.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 177.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 177.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.5130599999999998 |
| Inchi | InChI=1S/C7H15NO4/c9-2-1-4-6(11)7(12)5(3-10)8-4/h4-12H,1-3H2/t4-,5+,6+,7+/m1/s1 |
| Smiles | C(CO)[C@@H]1[C@@H]([C@H]([C@@H](N1)CO)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hyacinthus Orientalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all