Basic information
- CAS
17985-82-9- Standard SMILES
Cc1ncc(CCP(=O)(O)O)c(CO)c1O- InChIKey
JWJVWJVYBWLXDN-UHFFFAOYSA-N- Molecular formula
- C9H14NO5P
- Average molar mass
- 247.18 g/mol
- Monoisotopic mass
- 247.06095954
Names & identifiers
- Preferred name
- {2-[5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]ethyl}phosphonic acid
- IUPAC
- 2-[5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl]ethylphosphonic acid
Names & synonyms
17985-82-9{2-[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]ethyl}phosphonic acidCHEMBL3427370(2-(5-Hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl)ethyl)phosphonic acidNSC134710SCHEMBL4577612DTXSID30300085BDBM50084934NSC-134710DS-003871Q274556052-[5-hydroxy-4-(hydroxymethyl)-6-methyl-pyridin-3-yl]ethylphosphonic acid
Show more names
5B0
Database identifiers
- CAS
17985-82-9- PubChem CID
- 281817
- DTXSID
DTXSID30300085- ChEMBL
CHEMBL3427370
Properties
Computed structural properties
- XLogP
- -1.5
- Topological polar surface area
- 111 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 269
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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