phosphono 2,2-dihydroxyacetate

C2H5O7P — CID 18352457

IUPACphosphono 2,2-dihydroxyacetate
SMILESO=C(OP(=O)(O)O)C(O)O
InChIInChI=1S/C2H5O7P/c3-1(4)2(5)9-10(6,7)8/h1,3-4H,(H2,6,7,8)
InChIKeyCOQMPEVSKUSBFI-UHFFFAOYSA-N
MW172.03 g/mol
LogP-2.07
Rot. Bonds2

About phosphono 2,2-dihydroxyacetate

phosphono 2,2-dihydroxyacetate (PubChem CID 18352457) has the molecular formula C2H5O7P and a molecular weight of 172.03 g/mol. Its IUPAC name is phosphono 2,2-dihydroxyacetate.

Molecular Properties

Compound Namephosphono 2,2-dihydroxyacetate
PubChem CID18352457
Molecular FormulaC2H5O7P
Molecular Weight172.03 g/mol
Exact Mass171.98
IUPAC Namephosphono 2,2-dihydroxyacetate
SMILESO=C(OP(=O)(O)O)C(O)O
InChIInChI=1S/C2H5O7P/c3-1(4)2(5)9-10(6,7)8/h1,3-4H,(H2,6,7,8)
InChIKeyCOQMPEVSKUSBFI-UHFFFAOYSA-N
XLogP-2.07
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.03
LogP ≤ 5-2.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

phosphono 2-amino-3-hydroxybutanoate
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Carbamic acid, monoanhydride with phosphoric acid, dilithium salt
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phosphono (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-6-phosphonooxyhexanoate
CID 88507954
phosphono (2R,3S,4R,5R)-6-amino-2,3,4,5-tetrahydroxyhexanoate
CID 87093612
phosphono (2R,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanoate
CID 87139786
sodium;hydride;phosphono carbamate
CID 173413043
phosphono (2S)-2-(methoxyamino)propanoate
CID 21349700
2-hydroxypropyl prop-2-enoate;phosphono prop-2-enoate
CID 174553510
phosphono 2-methyl-3-prop-2-enoyloxypropanoate
CID 174544812
phosphono phosphonooxy carbonate
CID 171781128
hexacalcium;diphosphono carbonate;hydride
CID 173199692
phosphono (2R)-2,5-diaminopentanoate;hydrofluoride
CID 88815314

Frequently Asked Questions

What is the IUPAC name of phosphono 2,2-dihydroxyacetate?
The IUPAC name of phosphono 2,2-dihydroxyacetate (CID 18352457) is phosphono 2,2-dihydroxyacetate.
What is the SMILES notation for phosphono 2,2-dihydroxyacetate?
The canonical SMILES for phosphono 2,2-dihydroxyacetate is O=C(OP(=O)(O)O)C(O)O.
What is the InChIKey of phosphono 2,2-dihydroxyacetate?
The InChIKey is COQMPEVSKUSBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5O7P/c3-1(4)2(5)9-10(6,7)8/h1,3-4H,(H2,6,7,8).
What are the key properties of phosphono 2,2-dihydroxyacetate?
phosphono 2,2-dihydroxyacetate has a molecular weight of 172.03 g/mol, XLogP of -2.07, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phosphono 2,2-dihydroxyacetate is sourced from PubChem (CID 18352457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).