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117013-19-1 molecular structure
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(3S,4R,5R)-2,5-bis(hydroxymethyl)(2-13C)oxolane-2,3,4-triol

ChemBase ID: 136913
Molecular Formular: C6H12O6
Molecular Mass: 181.14853484
Monoisotopic Mass: 181.06674294
SMILES and InChIs

SMILES:
C([C@@H]1[C@H]([C@@H]([13C](O1)(CO)O)O)O)O
Canonical SMILES:
OC[C@H]1O[13C]([C@H]([C@@H]1O)O)(O)CO
InChI:
InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6?/m1/s1/i6+1
InChIKey:
RFSUNEUAIZKAJO-STNXCDFNSA-N

Cite this record

CBID:136913 http://www.chembase.cn/molecule-136913.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4R,5R)-2,5-bis(hydroxymethyl)(2-13C)oxolane-2,3,4-triol
IUPAC Traditional name
(3S,4R,5R)-2,5-bis(hydroxymethyl)(2-13C)oxolane-2,3,4-triol
Synonyms
D-Fructose-2-13C
D-(-)-果糖-2-13C
CAS Number
117013-19-1
MDL Number
MFCD00083970
PubChem SID
24872721
162231180
PubChem CID
71310006

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
492140 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310006 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.284335  H Acceptors
H Donor LogD (pH = 5.5) -2.7580063 
LogD (pH = 7.4) -2.7585652  Log P -2.7579994 
Molar Refractivity 36.3608 cm3 Polarizability 15.155883 Å3
Polar Surface Area 110.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
119-122 °C (dec.)(lit.) expand Show data source
Optical Rotation
[α]20/D -93.5°, c = 2 in H2O (trace NH4OH) expand Show data source
Mass Shift
M+1 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Isotopic Purity
99 atom % 13C expand Show data source
Mol. Weight
mol wt 181.15 by atom % calculation expand Show data source
Empirical Formula (Hill Notation)
13CC5H12O6 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 492140 external link
Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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