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15978-08-2 molecular structure
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{[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]oxy}phosphonic acid

ChemBase ID: 127483
Molecular Formular: C6H13O9P
Molecular Mass: 260.135781
Monoisotopic Mass: 260.02971863
SMILES and InChIs

SMILES:
O=P(O)(O)OCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO
Canonical SMILES:
OC[C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O
InChI:
InChI=1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/t3-,5-,6-/m1/s1
InChIKey:
ZKLLSNQJRLJIGT-UYFOZJQFSA-N

Cite this record

CBID:127483 http://www.chembase.cn/molecule-127483.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]oxy}phosphonic acid
IUPAC Traditional name
fructose 1-phosphate
Synonyms
Fructose 1-phosphate
CAS Number
15978-08-2
PubChem SID
162221802
PubChem CID
65246
Chemspider ID
58741
MeSH Name
Fructose-1-phosphate
Wikipedia Title
Fructose_1-phosphate

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.1785944  H Acceptors
H Donor LogD (pH = 5.5) -5.839341 
LogD (pH = 7.4) -6.958299  Log P -3.3905978 
Molar Refractivity 48.4347 cm3 Polarizability 19.885412 Å3
Polar Surface Area 164.75 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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