(2R)-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-[[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]amino]propanenitrile
PubChem CID: 162905927
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 208.0 |
|---|---|
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 503.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R)-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-[[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]amino]propanenitrile |
| Prediction Hob | 0.0 |
| Xlogp | -4.5 |
| Molecular Formula | C14H25N3O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BTGYSUHNSKOEKC-KDVPNKOHSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -0.138 |
| Rotatable Bond Count | 6.0 |
| Logd | -2.393 |
| Compound Name | (2R)-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-2-[[(2R,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]amino]propanenitrile |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 379.159 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 379.159 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 379.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 1.0074307999999994 |
| Inchi | InChI=1S/C14H25N3O9/c15-1-5(17-14-11(23)8(20)6(19)4-25-14)2-16-13-12(24)10(22)9(21)7(3-18)26-13/h5-14,16-24H,2-4H2/t5-,6-,7+,8-,9+,10-,11+,12+,13+,14+/m0/s1 |
| Smiles | C1[C@@H]([C@@H]([C@H]([C@@H](O1)N[C@H](CN[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C#N)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Capparis Masaikai (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Nectandra Pichurim (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pityrogramma Tartarea (Plant) Rel Props:Source_db:cmaup_ingredients