[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate
PubChem CID: 5484743
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| Compound Synonyms | Q50318276 |
|---|---|
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 686.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C16H20N2O9S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DNDNWOWHUWNBCK-ADSQBLAHSA-N |
| Fcsp3 | 0.4375 |
| Logs | -0.941 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.803 |
| Compound Name | [(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-2-(1H-indol-3-yl)-N-sulfooxyethanimidothioate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.061 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.061 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 448.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.3315001724137936 |
| Inchi | InChI=1S/C16H20N2O9S2/c19-7-11-13(20)14(21)15(22)16(26-11)28-12(18-27-29(23,24)25)5-8-6-17-10-4-2-1-3-9(8)10/h1-4,6,11,13-17,19-22H,5,7H2,(H,23,24,25)/b18-12+/t11-,13-,14+,15-,16?/m1/s1 |
| Smiles | C1=CC=C2C(=C1)C(=CN2)C/C(=N\OS(=O)(=O)O)/SC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Isatis Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Persicaria Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients