4,5-Bis(hydroxymethyl)-2-methylpyridin-3-ol
PubChem CID: 160144
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 154.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Pyridine alkaloids |
| Deep Smiles | [O-]C=O)CCC=C)C=O)[O-].OCccCO))cncc6O))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Pyridines and derivatives |
| Scaffold Graph Node Level | C1CCNCC1 |
| Classyfire Subclass | Pyridoxines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 302.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol, 2-methylidenepentanedioate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Gsk 4 400 Rule | True |
| Molecular Formula | C14H17NO7-2 |
| Scaffold Graph Node Bond Level | c1ccncc1 |
| Inchi Key | SGHKMGDFOONNPD-UHFFFAOYSA-L |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | chrysanol |
| Esol Class | Very soluble |
| Functional Groups | C=C(C)C(=O)[O-], CC(=O)[O-], CO, cO, cnc |
| Compound Name | 4,5-Bis(hydroxymethyl)-2-methylpyridin-3-ol, 2-methylidenepentanedioate |
| Exact Mass | 311.101 |
| Formal Charge | -2.0 |
| Monoisotopic Mass | 311.101 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 311.29 |
| Gi Absorption | False |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H11NO3.C6H8O4/c1-5-8(12)7(4-11)6(3-10)2-9-5, 1-4(6(9)10)2-3-5(7)8/h2,10-12H,3-4H2,1H3, 1-3H2,(H,7,8)(H,9,10)/p-2 |
| Smiles | CC1=NC=C(C(=C1O)CO)CO.C=C(CCC(=O)[O-])C(=O)[O-] |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
| Np Classifier Superclass | Nicotinic acid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Frangula Purshiana (Plant) Rel Props:Reference:ISBN:9780387706375