(1S,2R,3R,4S,5R)-1-amino-8-azabicyclo[3.2.1]octane-2,3,4-triol
PubChem CID: 10844965
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| Compound Synonyms | NS00094409 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 98.7 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CCC(C1)C2 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | O[C@H][C@H]CC[C@]N5)[C@H][C@@H]7O))O))N |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Tropane alkaloids |
| Scaffold Graph Node Level | C1CC2CCC(C1)N2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 201.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,2R,3R,4S,5R)-1-amino-8-azabicyclo[3.2.1]octane-2,3,4-triol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | -2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14N2O3 |
| Scaffold Graph Node Bond Level | C1CC2CCC(C1)N2 |
| Inchi Key | KBZOEWOSIUJWIO-UOYQFSTFSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | calystegine n1 |
| Esol Class | Highly soluble |
| Functional Groups | CO, C[C@](C)(N)NC |
| Compound Name | (1S,2R,3R,4S,5R)-1-amino-8-azabicyclo[3.2.1]octane-2,3,4-triol |
| Exact Mass | 174.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 174.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 174.2 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C7H14N2O3/c8-7-2-1-3(9-7)4(10)5(11)6(7)12/h3-6,9-12H,1-2,8H2/t3-,4+,5-,6+,7+/m1/s1 |
| Smiles | C1C[C@]2([C@H]([C@@H]([C@H]([C@@H]1N2)O)O)O)N |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075