(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-isocyano(phenyl)methoxy]oxane-3,4,5-triol
PubChem CID: 23641103
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| Compound Synonyms | MLS000563196, CHEMBL1871737, HMS2269N16, SMR000470856 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 377.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | Q9UNA4 |
| Iupac Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-isocyano(phenyl)methoxy]oxane-3,4,5-triol |
| Prediction Hob | 1.0 |
| Xlogp | -0.7 |
| Molecular Formula | C14H17NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BCXGVHRDMLVEHQ-WNWFYDSVSA-N |
| Fcsp3 | 0.5 |
| Logs | -0.881 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.122 |
| Compound Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(R)-isocyano(phenyl)methoxy]oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 295.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 295.106 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 295.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.1709327714285713 |
| Inchi | InChI=1S/C14H17NO6/c1-15-13(8-5-3-2-4-6-8)21-14-12(19)11(18)10(17)9(7-16)20-14/h2-6,9-14,16-19H,7H2/t9-,10-,11+,12-,13-,14+/m1/s1 |
| Smiles | [C-]#[N+][C@@H](C1=CC=CC=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Prunus Armeniaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Prunus Mume (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Pteridium Aquilinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Sambucus Nigra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all