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96193-69-0 molecular structure
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(2R,3S)-2-amino-3-(phosphonooxy)butanoic acid

ChemBase ID: 2216
Molecular Formular: C4H10NO6P
Molecular Mass: 199.099061
Monoisotopic Mass: 199.02457368
SMILES and InChIs

SMILES:
C[C@H](OP(=O)(O)O)[C@@H](N)C(=O)O
Canonical SMILES:
OC(=O)[C@@H]([C@@H](OP(=O)(O)O)C)N
InChI:
InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m0/s1
InChIKey:
USRGIUJOYOXOQJ-STHAYSLISA-N

Cite this record

CBID:2216 http://www.chembase.cn/molecule-2216.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S)-2-amino-3-(phosphonooxy)butanoic acid
IUPAC Traditional name
phosphonothreonine
Synonyms
D-Threonine Dihydrogen Phosphate(ester)
D-O-Phosphothreonine
D-O-Phospho Threonine
Phosphonothreonine
CAS Number
96193-69-0
PubChem SID
46506053
160965669
PubChem CID
10976469

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
TRC
P364500 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 1.2107285  H Acceptors
H Donor LogD (pH = 5.5) -5.609686 
LogD (pH = 7.4) -6.9265065  Log P -2.7024999 
Molar Refractivity 37.3327 cm3 Polarizability 15.472433 Å3
Polar Surface Area 130.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P -1.86  LOG S -0.93 
Solubility (Water) 2.35e+01 g/l 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

DrugBank DrugBank TRC TRC
DrugBank - DB02482 external link
Item Information
Drug Groups experimental
Description The phosphoric acid ester of threonine. Used as an identifier in the analysis of peptides, proteins, and enzymes. [PubChem]
Toronto Research Chemicals - P364500 external link
The D enantiomer of Threonine derivative. Phosphothreonine phosphatase stereoselectivity.

REFERENCES

REFERENCES

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  • • Scollar, M.P., et al.: Biotechnol. Bioengineering, 27, 247 (1985)
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PATENTS

PATENTS

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INTERNET

INTERNET

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