(2S)-2-Amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]hexanoic acid
PubChem CID: 11840960
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| Compound Synonyms | (2S)-2-Amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]hexanoic acid, LLP |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]hexanoic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -6.0 |
| Is Pains | False |
| Molecular Formula | C14H24N3O7P |
| Prediction Swissadme | 0.0 |
| Inchi Key | FIXMYVJXXYQYGI-LBPRGKRZSA-N |
| Fcsp3 | 0.5714285714285714 |
| Rotatable Bond Count | 11.0 |
| Compound Name | (2S)-2-Amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]hexanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 377.135 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 377.135 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 377.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 2.1237291999999997 |
| Inchi | InChI=1S/C14H24N3O7P/c1-9-13(18)11(10(6-17-9)8-24-25(21,22)23)7-16-5-3-2-4-12(15)14(19)20/h6,12,16,18H,2-5,7-8,15H2,1H3,(H,19,20)(H2,21,22,23)/t12-/m0/s1 |
| Smiles | CC1=NC=C(C(=C1O)CNCCCC[C@@H](C(=O)O)N)COP(=O)(O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients