[(3,5-dihydroxyphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate

C6H9O12P3 — CID 87631179

IUPAC[(3,5-dihydroxyphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)Oc1cc(O)cc(O)c1
InChIInChI=1S/C6H9O12P3/c7-4-1-5(8)3-6(2-4)16-20(12,13)18-21(14,15)17-19(9,10)11/h1-3,7-8H,(H,12,13)(H,14,15)(H2,9,10,11)
InChIKeyBOMGGYAPRSJGAQ-UHFFFAOYSA-N
MW366.05 g/mol
LogP0.80
Rot. Bonds6

About [(3,5-dihydroxyphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate

[(3,5-dihydroxyphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 87631179) has the molecular formula C6H9O12P3 and a molecular weight of 366.05 g/mol. Its IUPAC name is [(3,5-dihydroxyphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(3,5-dihydroxyphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID87631179
Molecular FormulaC6H9O12P3
Molecular Weight366.05 g/mol
Exact Mass365.93
IUPAC Name[(3,5-dihydroxyphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=P(O)(O)OP(=O)(O)OP(=O)(O)Oc1cc(O)cc(O)c1
InChIInChI=1S/C6H9O12P3/c7-4-1-5(8)3-6(2-4)16-20(12,13)18-21(14,15)17-19(9,10)11/h1-3,7-8H,(H,12,13)(H,14,15)(H2,9,10,11)
InChIKeyBOMGGYAPRSJGAQ-UHFFFAOYSA-N
XLogP0.80
TPSA200.28 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.05
LogP ≤ 50.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3,5-dihydroxyphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [(3,5-dihydroxyphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 87631179) is [(3,5-dihydroxyphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [(3,5-dihydroxyphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [(3,5-dihydroxyphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate is O=P(O)(O)OP(=O)(O)OP(=O)(O)Oc1cc(O)cc(O)c1.
What is the InChIKey of [(3,5-dihydroxyphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is BOMGGYAPRSJGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9O12P3/c7-4-1-5(8)3-6(2-4)16-20(12,13)18-21(14,15)17-19(9,10)11/h1-3,7-8H,(H,12,13)(H,14,15)(H2,9,10,11).
What are the key properties of [(3,5-dihydroxyphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate?
[(3,5-dihydroxyphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 366.05 g/mol, XLogP of 0.80, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3,5-dihydroxyphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 87631179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).