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108321-99-9 molecular structure
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disodium (3R,4R)-1,3,4-trihydroxy-5-(phosphonatooxy)pentan-2-one

ChemBase ID: 132404
Molecular Formular: C5H9Na2O8P
Molecular Mass: 274.073461
Monoisotopic Mass: 273.98304244
SMILES and InChIs

SMILES:
C([C@H]([C@H](C(=O)CO)O)O)OP(=O)([O-])[O-].[Na+].[Na+]
Canonical SMILES:
OCC(=O)[C@@H]([C@@H](COP(=O)([O-])[O-])O)O.[Na+].[Na+]
InChI:
InChI=1S/C5H11O8P.2Na/c6-1-3(7)5(9)4(8)2-13-14(10,11)12;;/h4-6,8-9H,1-2H2,(H2,10,11,12);;/q;2*+1/p-2/t4-,5+;;/m1../s1
InChIKey:
NBEPTNUBEFMKAU-CIFXRNLBSA-L

Cite this record

CBID:132404 http://www.chembase.cn/molecule-132404.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
disodium (3R,4R)-1,3,4-trihydroxy-5-(phosphonatooxy)pentan-2-one
IUPAC Traditional name
disodium ribulose 5-phosphate
Synonyms
Ru-5-P
D-Ribulose 5-phosphate sodium salt
D-Ribulose 5-phosphate disodium salt
CAS Number
108321-99-9
MDL Number
MFCD00056674
PubChem SID
24899419
24888153
162226681
PubChem CID
15756092

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15756092 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.4785529  H Acceptors
H Donor LogD (pH = 5.5) -5.1677957 
LogD (pH = 7.4) -6.070068  Log P -2.760263 
Molar Refractivity 40.2288 cm3 Polarizability 17.13357 Å3
Polar Surface Area 150.18 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
H2O: soluble50 mg/mL, clear, light yellow expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥90% expand Show data source
≥96% (TLC) expand Show data source
Impurities
<10% water expand Show data source
≤1% methanol expand Show data source
≤2% ethanol expand Show data source
Empirical Formula (Hill Notation)
C5H9Na2O8P expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 83899 external link
Application
Ribulose 5-phosphate, a component of both the pentose phosphate pathway (PPP) and the Calvin cycle, is used as a substrate to identify, differentiate and characterize phosphopentose isomerase(s) and epimerase(s).
Sigma Aldrich - R9875 external link
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. R9875.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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