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{[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]oxy}phosphonic acid
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ChemBase ID:
127483
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Molecular Formular:
C6H13O9P
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Molecular Mass:
260.135781
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Monoisotopic Mass:
260.02971863
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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
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Cite this record
CBID:127483 http://www.chembase.cn/molecule-127483.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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{[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]oxy}phosphonic acid
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IUPAC Traditional name
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Synonyms
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CAS Number
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PubChem SID
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PubChem CID
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Chemspider ID
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MeSH Name
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Wikipedia Title
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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1.1785944
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H Acceptors
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8
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H Donor
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6
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LogD (pH = 5.5)
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-5.839341
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LogD (pH = 7.4)
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-6.958299
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Log P
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-3.3905978
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Molar Refractivity
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48.4347 cm3
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Polarizability
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19.885412 Å3
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Polar Surface Area
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164.75 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
Wikipedia
PATENTS
PATENTS
PubChem Patent
Google Patent