3-hydroxy-2-oxo-4-phosphonooxybutanoic acid

C4H7O8P — CID 113

IUPAC3-hydroxy-2-oxo-4-phosphonooxybutanoic acid
SMILESO=C(O)C(=O)C(O)COP(=O)(O)O
InChIInChI=1S/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2,5H,1H2,(H,7,8)(H2,9,10,11)
InChIKeyMZJFVXDTNBHTKZ-UHFFFAOYSA-N
MW214.07 g/mol
LogP-1.89
Rot. Bonds5

About 3-hydroxy-2-oxo-4-phosphonooxybutanoic acid

3-hydroxy-2-oxo-4-phosphonooxybutanoic acid (PubChem CID 113) has the molecular formula C4H7O8P and a molecular weight of 214.07 g/mol. Its IUPAC name is 3-hydroxy-2-oxo-4-phosphonooxybutanoic acid.

Molecular Properties

Compound Name3-hydroxy-2-oxo-4-phosphonooxybutanoic acid
PubChem CID113
Molecular FormulaC4H7O8P
Molecular Weight214.07 g/mol
Exact Mass213.99
IUPAC Name3-hydroxy-2-oxo-4-phosphonooxybutanoic acid
SMILESO=C(O)C(=O)C(O)COP(=O)(O)O
InChIInChI=1S/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2,5H,1H2,(H,7,8)(H2,9,10,11)
InChIKeyMZJFVXDTNBHTKZ-UHFFFAOYSA-N
XLogP-1.89
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.07
LogP ≤ 5-1.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

arsanyl 2-hydroxy-3-phosphonooxypropanoate
CID 173000316
(4S,5R)-4,5-dihydroxy-2-oxo-6-phosphonooxyhexanoic acid
CID 3080745
(2R,4R)-2,4-dihydroxy-3-oxo-5-phosphonooxy-2-(phosphonooxymethyl)pentanoic acid
CID 102444963
2-oxoethyl 2-hydroxy-3-phosphonooxypropanoate
CID 123508037
2,3,4-trihydroxy-5-phosphonooxypentanoic acid
CID 3283969
2-amino-3-hydroxy-4-phosphonooxybutanoic acid
CID 1007
2,3-dihydroxypropyl dihydrogen phosphate;2-methylprop-2-enoic acid
CID 159257312
3-hydroxy-2-oxo-3-phosphonooxypropanoic acid
CID 11424192
GLUCONIC ACID 6-(DIHYDROGEN PHOSPHATE), BARIUM SALT
CID 126960458
[(2S,3R)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate
CID 135481610
[(2R,3S)-2,3-dihydroxy-4-oxo(1,2,3,4,5-13C5)pentyl] dihydrogen phosphate
CID 10822726
[(2R,3S)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate
CID 10656380

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-oxo-4-phosphonooxybutanoic acid?
The IUPAC name of 3-hydroxy-2-oxo-4-phosphonooxybutanoic acid (CID 113) is 3-hydroxy-2-oxo-4-phosphonooxybutanoic acid.
What is the SMILES notation for 3-hydroxy-2-oxo-4-phosphonooxybutanoic acid?
The canonical SMILES for 3-hydroxy-2-oxo-4-phosphonooxybutanoic acid is O=C(O)C(=O)C(O)COP(=O)(O)O.
What is the InChIKey of 3-hydroxy-2-oxo-4-phosphonooxybutanoic acid?
The InChIKey is MZJFVXDTNBHTKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2,5H,1H2,(H,7,8)(H2,9,10,11).
What are the key properties of 3-hydroxy-2-oxo-4-phosphonooxybutanoic acid?
3-hydroxy-2-oxo-4-phosphonooxybutanoic acid has a molecular weight of 214.07 g/mol, XLogP of -1.89, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-oxo-4-phosphonooxybutanoic acid is sourced from PubChem (CID 113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).