alpha-1-C-(2-Hydroxypropyl)-1,4-dideoxy-1,4-imino-D-arabinitol
PubChem CID: 11183118
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| Compound Synonyms | CHEMBL449851, BDBM50242065, alpha-1-C-(2-Hydroxypropyl)-1,4-dideoxy-1,4-imino-D-arabinitol |
|---|---|
| Topological Polar Surface Area | 93.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 13.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 166.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Uniprot Id | Q58D55, Q4FZV0, Q2KIM0, Q6P7A9, P04062, Q42656 |
| Iupac Name | (2R,3R,4R,5R)-2-(hydroxymethyl)-5-(2-hydroxypropyl)pyrrolidine-3,4-diol |
| Prediction Hob | 1.0 |
| Xlogp | -1.6 |
| Molecular Formula | C8H17NO4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SKCBFFYDHKQEQU-NMBMWNOXSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.056 |
| Rotatable Bond Count | 3.0 |
| Logd | -1.88 |
| Compound Name | alpha-1-C-(2-Hydroxypropyl)-1,4-dideoxy-1,4-imino-D-arabinitol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 191.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 191.116 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 191.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.15519260000000018 |
| Inchi | InChI=1S/C8H17NO4/c1-4(11)2-5-7(12)8(13)6(3-10)9-5/h4-13H,2-3H2,1H3/t4?,5-,6-,7-,8-/m1/s1 |
| Smiles | CC(C[C@@H]1[C@H]([C@@H]([C@H](N1)CO)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scilla Peruviana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all