-
{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid
-
ChemBase ID:
2062
-
Molecular Formular:
C6H13O9P
-
Molecular Mass:
260.135781
-
Monoisotopic Mass:
260.02971863
-
SMILES and InChIs
SMILES:
OC[C@H]1O[C@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@H]1O
Canonical SMILES:
OC[C@H]1O[C@H](OP(=O)(O)O)[C@@H]([C@H]([C@H]1O)O)O
InChI:
InChI=1S/C6H13O9P/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13/h2-10H,1H2,(H2,11,12,13)/t2-,3+,4+,5-,6-/m1/s1
InChIKey:
HXXFSFRBOHSIMQ-FPRJBGLDSA-N
-
Cite this record
CBID:2062 http://www.chembase.cn/molecule-2062.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
{[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phosphonic acid
|
|
|
IUPAC Traditional name
|
α-D-galactose-1-phosphate
|
galactose 1 phosphate
|
|
|
Synonyms
|
Alpha-D-Galactose-1-Phosphate
|
Galactose 1-phosphate
|
|
|
CAS Number
|
|
PubChem SID
|
|
PubChem CID
|
|
Chemspider ID
|
|
MeSH Name
|
|
Wikipedia Title
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
|
Data ID
|
Price
|
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
ALOGPS 2.1
Acid pKa
|
1.1553719
|
H Acceptors
|
8
|
H Donor
|
6
|
LogD (pH = 5.5)
|
-5.503452
|
LogD (pH = 7.4)
|
-6.614425
|
Log P
|
-3.0561051
|
Molar Refractivity
|
46.7963 cm3
|
Polarizability
|
19.793747 Å3
|
Polar Surface Area
|
156.91 Å2
|
Rotatable Bonds
|
3
|
Lipinski's Rule of Five
|
false
|
Log P
|
-2.0
|
LOG S
|
-0.91
|
Solubility (Water)
|
3.23e+01 g/l
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
DrugBank
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent