(2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonate
PubChem CID: 102384237
Connections displayed (default: 10).
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| Topological Polar Surface Area | 162.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 468.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonate |
| Prediction Hob | 0.0 |
| Molecular Formula | C10H20AsO9S- |
| Prediction Swissadme | 0.0 |
| Inchi Key | KSWXPPREIUKIQL-VAPHQMJDSA-M |
| Fcsp3 | 1.0 |
| Logs | -6.751 |
| Rotatable Bond Count | 6.0 |
| Logd | 5.793 |
| Compound Name | (2S)-3-[(2R,3R,4S,5S)-5-(dimethylarsorylmethyl)-3,4-dihydroxyoxolan-2-yl]oxy-2-hydroxypropane-1-sulfonate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 391.004 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 391.004 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 391.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C10H21AsO9S/c1-11(2,15)3-7-8(13)9(14)10(20-7)19-4-6(12)5-21(16,17)18/h6-10,12-14H,3-5H2,1-2H3,(H,16,17,18)/p-1/t6-,7+,8+,9+,10+/m0/s1 |
| Smiles | C[As](=O)(C)C[C@@H]1[C@H]([C@H]([C@@H](O1)OC[C@@H](CS(=O)(=O)[O-])O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Conyza Filaginoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Lactuca Virosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Onychium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients