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447-05-2 molecular structure
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{[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxy}phosphonic acid

ChemBase ID: 1961
Molecular Formular: C8H12NO6P
Molecular Mass: 249.157741
Monoisotopic Mass: 249.04022374
SMILES and InChIs

SMILES:
Cc1ncc(COP(=O)(O)O)c(CO)c1O
Canonical SMILES:
OCc1c(cnc(c1O)C)COP(=O)(O)O
InChI:
InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)
InChIKey:
WHOMFKWHIQZTHY-UHFFFAOYSA-N

Cite this record

CBID:1961 http://www.chembase.cn/molecule-1961.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxy}phosphonic acid
IUPAC Traditional name
pyridoxine-5'-phosphate
Synonyms
Pyridoxine-5'-Phosphate
CAS Number
447-05-2
PubChem SID
160965416
46505900
PubChem CID
1055

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
DrugBank DB02209 external link
PubChem 1055 external link
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 1.7391293  H Acceptors
H Donor LogD (pH = 5.5) -3.5828557 
LogD (pH = 7.4) -4.1711087  Log P -3.6409996 
Molar Refractivity 54.9782 cm3 Polarizability 21.261429 Å3
Polar Surface Area 120.11 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -0.8  LOG S -1.42 
Solubility (Water) 9.41e+00 g/l 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB02209 external link
Drug information: experimental

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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