(2r,3r,5s,6r)-2,6-Bis(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID: 159496
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| Compound Synonyms | alpha-Homonojirimycin, 119557-99-2, Homonojirimycin, a-Homonojirimycin, (2r,3r,5s,6r)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol, 3,4,5-Piperidinetriol, 2,6-bis(hydroxymethyl)-, (2R,3R,5S,6R)-, CHEMBL501355, CHEMBL2111688, (2R,3S,5R,6R)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol, 2,6-Bis-hydroxymethyl-piperidine-3,4,5-triol, Hnj cpd, (2R,3S,4R,5R,6R)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol, alpha-Homoallonojirimycin, -Homonojirimycin, Homo-nojirimycin, .alpha.-Homonojirimycin, SCHEMBL1469250, SCHEMBL2265529, SCHEMBL2265531, BDBM18366, DTXSID40923002, CLVUFWXGNIFGNC-OVHBTUCOSA-N, alpha-homonojirimycin (alpha-HNJ), BDBM50259956, BDBM50403720, AKOS037646883, AKOS040744667, MH07032, alpha-Homonojirimycin, >=98.0% (TLC), AS-71348, PD119720, HY-119593, CS-0070028, H1144, 2,6-bis(hydroxymethyl)piperidine-3,4,5-triol, D91007, 5F014EC3-E03F-4855-8605-373D1AF7D2CA, (2R,3S,4S,5R,6R)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Aminosugars |
| Deep Smiles | OC[C@H]N[C@H]CO))[C@H]C[C@H]6O))O))O |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Piperidines |
| Scaffold Graph Node Level | C1CCNCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 151.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3R,5S,6R)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT497, NPT60, NPT6631 |
| Xlogp | -2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H15NO5 |
| Scaffold Graph Node Bond Level | C1CCNCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CLVUFWXGNIFGNC-QTSLKERKSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Logs | -0.028 |
| Rotatable Bond Count | 2.0 |
| Logd | -2.236 |
| Synonyms | alpha-homonojirimycin |
| Esol Class | Highly soluble |
| Functional Groups | CNC, CO |
| Compound Name | (2r,3r,5s,6r)-2,6-Bis(hydroxymethyl)piperidine-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 193.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 193.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 193.2 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | 0.6187661999999999 |
| Inchi | InChI=1S/C7H15NO5/c9-1-3-5(11)7(13)6(12)4(2-10)8-3/h3-13H,1-2H2/t3-,4-,5-,6+,7?/m1/s1 |
| Smiles | C([C@@H]1[C@H](C([C@H]([C@H](N1)CO)O)O)O)O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Carbohydrates |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Aminosugars and aminoglycosides |
- 1. Outgoing r'ship
FOUND_INto/from Aglaonema Treubii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Castanospermum Australe (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Commelina Communis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Morus Bombycis (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Xanthocercis Zambesiaca (Plant) Rel Props:Source_db:cmaup_ingredients