2-amino-3-[4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridin-1-yl]propanoic acid
PubChem CID: 5319840
Connections displayed (default: 10).
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| Topological Polar Surface Area | 183.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 579.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-amino-3-[4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridin-1-yl]propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -5.3 |
| Molecular Formula | C14H20N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YPZZVPSBAOOJGU-SNXQMOOZSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -0.978 |
| Rotatable Bond Count | 6.0 |
| Logd | -1.581 |
| Compound Name | 2-amino-3-[4-oxo-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyridin-1-yl]propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 360.117 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.117 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 360.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.8786221999999997 |
| Inchi | InChI=1S/C14H20N2O9/c15-6(13(22)23)3-16-2-1-7(18)8(4-16)24-14-12(21)11(20)10(19)9(5-17)25-14/h1-2,4,6,9-12,14,17,19-21H,3,5,15H2,(H,22,23)/t6?,9-,10-,11+,12-,14-/m1/s1 |
| Smiles | C1=CN(C=C(C1=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC(C(=O)O)N |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anemarrhena Asphodeloides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Leucaena Leucocephala (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Mimosa Pudica (Plant) Rel Props:Source_db:cmaup_ingredients