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23140-52-5 molecular structure
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(3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one

ChemBase ID: 129167
Molecular Formular: C6H12O6
Molecular Mass: 180.15588
Monoisotopic Mass: 180.0633881
SMILES and InChIs

SMILES:
O=C([C@H](O)[C@H](O)[C@H](O)CO)CO
Canonical SMILES:
OC[C@H]([C@H]([C@H](C(=O)CO)O)O)O
InChI:
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3,5-9,11-12H,1-2H2/t3-,5-,6+/m1/s1
InChIKey:
BJHIKXHVCXFQLS-PUFIMZNGSA-N

Cite this record

CBID:129167 http://www.chembase.cn/molecule-129167.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one
IUPAC Traditional name
psicose
Synonyms
Allulose
Psicose
CAS Number
23140-52-5
PubChem SID
162223464
PubChem CID
90008
CHEBI ID
27605
Chemspider ID
81254
MeSH Name
psicose
Wikipedia Title
Psicose

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.481385  H Acceptors
H Donor LogD (pH = 5.5) -3.2670772 
LogD (pH = 7.4) -3.2706153  Log P -3.267032 
Molar Refractivity 37.5618 cm3 Polarizability 15.251392 Å3
Polar Surface Area 118.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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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