Methyl-oxido-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylimino]azanium
PubChem CID: 26956
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| Compound Synonyms | CYCASIN, Methyl-oxido-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylimino]azanium, 14901-08-7, DTXSID2057574, Q1097932 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 275.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl-oxido-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylimino]azanium |
| Prediction Hob | 1.0 |
| Xlogp | -2.6 |
| Molecular Formula | C8H16N2O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YHLRMABUJXBLCK-JAJWTYFOSA-N |
| Fcsp3 | 1.0 |
| Logs | -0.14 |
| Rotatable Bond Count | 4.0 |
| Logd | -1.82 |
| Compound Name | Methyl-oxido-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethylimino]azanium |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 252.096 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 252.096 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 252.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | 0.47301740000000003 |
| Inchi | InChI=1S/C8H16N2O7/c1-10(15)9-3-16-8-7(14)6(13)5(12)4(2-11)17-8/h4-8,11-14H,2-3H2,1H3/t4-,5-,6+,7-,8-/m1/s1 |
| Smiles | C[N+](=NCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[O-] |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Tsihanimposa (Plant) Rel Props:Source_db:cmaup_ingredients