[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,2R)-2-(hydroxymethyl)-N-sulfooxybutanimidothioate
PubChem CID: 101003962
Connections displayed (default: 10).
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| Topological Polar Surface Area | 220.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 521.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,2R)-2-(hydroxymethyl)-N-sulfooxybutanimidothioate |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C11H21NO10S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MHOJGJYNQDZGAQ-NBZXVAMNSA-N |
| Fcsp3 | 0.9090909090909092 |
| Logs | -0.155 |
| Rotatable Bond Count | 8.0 |
| Logd | -1.511 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z,2R)-2-(hydroxymethyl)-N-sulfooxybutanimidothioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 391.061 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 391.061 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 391.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.7119040000000003 |
| Inchi | InChI=1S/C11H21NO10S2/c1-2-5(3-13)10(12-22-24(18,19)20)23-11-9(17)8(16)7(15)6(4-14)21-11/h5-9,11,13-17H,2-4H2,1H3,(H,18,19,20)/b12-10-/t5-,6-,7-,8+,9-,11+/m1/s1 |
| Smiles | CC[C@H](CO)/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Solanum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients