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{[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl]oxy}phosphonic acid
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ChemBase ID:
3243
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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[C@H](COP(=O)(O)O)[C@H](O)[C@H](O)[C@@H](O)C=O
Canonical SMILES:
O=C[C@@H]([C@H]([C@H]([C@@H](COP(=O)(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/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6-/m0/s1
InChIKey:
VFRROHXSMXFLSN-KCDKBNATSA-N
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Cite this record
CBID:3243 http://www.chembase.cn/molecule-3243.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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{[(2R,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-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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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
ALOGPS 2.1
Acid pKa
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1.4919091
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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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-6.09798
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LogD (pH = 7.4)
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-6.990311
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Log P
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-3.6919265
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Molar Refractivity
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48.2185 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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Log P
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-1.85
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LOG S
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-1.08
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Solubility (Water)
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2.17e+01 g/l
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
DETAILS
DETAILS
DrugBank
DrugBank -
DB03581
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Item |
Information |
Drug Groups
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experimental |
Description
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An ester of glucose with phosphoric acid, made in the course of glucose metabolism by mammalian and other cells. It is a normal constituent of resting muscle and probably is in constant equilibrium with fructose-6-phosphate. (Stedman, 26th ed) |
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PATENTS
PATENTS
PubChem Patent
Google Patent