barium(2+);bis(2-oxo-3-phosphonooxypropanoate)

C6H8BaO14P2 — CID 131698865

IUPACbarium(2+);bis(2-oxo-3-phosphonooxypropanoate)
SMILESO=C([O-])C(=O)COP(=O)(O)O.O=C([O-])C(=O)COP(=O)(O)O.[Ba+2]
InChIInChI=1S/2C3H5O7P.Ba/c2*4-2(3(5)6)1-10-11(7,8)9;/h2*1H2,(H,5,6)(H2,7,8,9);/q;;+2/p-2
InChIKeyLOPGESRQYHGJDB-UHFFFAOYSA-L
MW503.39 g/mol
LogP-5.55
Rot. Bonds8

About barium(2+);bis(2-oxo-3-phosphonooxypropanoate)

barium(2+);bis(2-oxo-3-phosphonooxypropanoate) (PubChem CID 131698865) has the molecular formula C6H8BaO14P2 and a molecular weight of 503.39 g/mol. Its IUPAC name is barium(2+);bis(2-oxo-3-phosphonooxypropanoate).

Molecular Properties

Compound Namebarium(2+);bis(2-oxo-3-phosphonooxypropanoate)
PubChem CID131698865
Molecular FormulaC6H8BaO14P2
Molecular Weight503.39 g/mol
Exact Mass503.84
IUPAC Namebarium(2+);bis(2-oxo-3-phosphonooxypropanoate)
SMILESO=C([O-])C(=O)COP(=O)(O)O.O=C([O-])C(=O)COP(=O)(O)O.[Ba+2]
InChIInChI=1S/2C3H5O7P.Ba/c2*4-2(3(5)6)1-10-11(7,8)9;/h2*1H2,(H,5,6)(H2,7,8,9);/q;;+2/p-2
InChIKeyLOPGESRQYHGJDB-UHFFFAOYSA-L
XLogP-5.55
TPSA247.92 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.39
LogP ≤ 5-5.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2-phosphonooxyacetate
CID 20849060
2-amino-3-oxo-4-phosphonooxybutanoate
CID 21145166
nitric acid;2-phosphonooxyacetic acid
CID 141120748
hydrogen peroxide;(3-hydroxy-2-oxopropyl) dihydrogen phosphate
CID 174800501
2-oxobutyl dihydrogen phosphate
CID 57029304
lithium;hydride;(3-hydroxy-2-oxopropyl) dihydrogen phosphate
CID 175521798
(4,5,6-trihydroxy-2,3-dioxoheptyl) dihydrogen phosphate
CID 91581706
acetyl 2-phosphonooxyacetate
CID 57099286
potassium;sodium;phosphono dihydrogen phosphate;carbonate
CID 159482334
[2-(diethylamino)-2-oxoethyl] dihydrogen phosphate
CID 21278716
[(3S)-3,4-dihydroxy-2-oxobutyl] dihydrogen phosphate
CID 5459897
potassium;tris(ethyl dihydrogen phosphate);hydride
CID 173395794

Frequently Asked Questions

What is the IUPAC name of barium(2+);bis(2-oxo-3-phosphonooxypropanoate)?
The IUPAC name of barium(2+);bis(2-oxo-3-phosphonooxypropanoate) (CID 131698865) is barium(2+);bis(2-oxo-3-phosphonooxypropanoate).
What is the SMILES notation for barium(2+);bis(2-oxo-3-phosphonooxypropanoate)?
The canonical SMILES for barium(2+);bis(2-oxo-3-phosphonooxypropanoate) is O=C([O-])C(=O)COP(=O)(O)O.O=C([O-])C(=O)COP(=O)(O)O.[Ba+2].
What is the InChIKey of barium(2+);bis(2-oxo-3-phosphonooxypropanoate)?
The InChIKey is LOPGESRQYHGJDB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C3H5O7P.Ba/c2*4-2(3(5)6)1-10-11(7,8)9;/h2*1H2,(H,5,6)(H2,7,8,9);/q;;+2/p-2.
What are the key properties of barium(2+);bis(2-oxo-3-phosphonooxypropanoate)?
barium(2+);bis(2-oxo-3-phosphonooxypropanoate) has a molecular weight of 503.39 g/mol, XLogP of -5.55, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for barium(2+);bis(2-oxo-3-phosphonooxypropanoate) is sourced from PubChem (CID 131698865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).