[boronooxy-[boronooxy-[boronooxy(hydroxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyboronic acid

H9B4O18P3 — CID 174376463

IUPAC[boronooxy-[boronooxy-[boronooxy(hydroxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyboronic acid
SMILESO=P(O)(OB(O)O)OP(=O)(OB(O)O)OP(=O)(OB(O)O)OB(O)O
InChIInChI=1S/B4H9O18P3/c5-1(6)17-23(13,14)21-25(16,20-4(11)12)22-24(15,18-2(7)8)19-3(9)10/h5-12H,(H,13,14)
InChIKeyHDZXJNVXSJNYNE-UHFFFAOYSA-N
MW433.22 g/mol
LogP-4.72
Rot. Bonds12

About [boronooxy-[boronooxy-[boronooxy(hydroxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyboronic acid

[boronooxy-[boronooxy-[boronooxy(hydroxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyboronic acid (PubChem CID 174376463) has the molecular formula H9B4O18P3 and a molecular weight of 433.22 g/mol. Its IUPAC name is [boronooxy-[boronooxy-[boronooxy(hydroxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyboronic acid.

Molecular Properties

Compound Name[boronooxy-[boronooxy-[boronooxy(hydroxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyboronic acid
PubChem CID174376463
Molecular FormulaH9B4O18P3
Molecular Weight433.22 g/mol
Exact Mass433.94
IUPAC Name[boronooxy-[boronooxy-[boronooxy(hydroxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyboronic acid
SMILESO=P(O)(OB(O)O)OP(=O)(OB(O)O)OP(=O)(OB(O)O)OB(O)O
InChIInChI=1S/B4H9O18P3/c5-1(6)17-23(13,14)21-25(16,20-4(11)12)22-24(15,18-2(7)8)19-3(9)10/h5-12H,(H,13,14)
InChIKeyHDZXJNVXSJNYNE-UHFFFAOYSA-N
XLogP-4.72
TPSA288.66 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500433.22
LogP ≤ 5-4.72
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

[cyanato(hydroxy)phosphoryl]oxyboronic acid
CID 175426984
calcium;magnesium;hydride;phosphonooxyboronic acid
CID 174726603
dimethoxyphosphoryl [hydroxy(methoxy)phosphoryl] methyl phosphate
CID 155442140
dipotassium;borono phosphate
CID 139258522
azane;[hydroxy(methoxy)phosphoryl] dimethyl phosphate
CID 174777676
dimethoxyphosphoryl [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] methyl phosphate
CID 159233332
diethoxyphosphoryl ethyl [hydroxy(phosphonooxy)phosphoryl] phosphate
CID 139957054
[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
CID 10212960
CID 170843855
CID 170843855
hexapotassium bis(diphosphono hydrogen phosphate)
CID 170923258
trihydroxy phosphate
CID 12057537
boric acid;phosphoric acid;hydrate
CID 172863992

Frequently Asked Questions

What is the IUPAC name of [boronooxy-[boronooxy-[boronooxy(hydroxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyboronic acid?
The IUPAC name of [boronooxy-[boronooxy-[boronooxy(hydroxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyboronic acid (CID 174376463) is [boronooxy-[boronooxy-[boronooxy(hydroxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyboronic acid.
What is the SMILES notation for [boronooxy-[boronooxy-[boronooxy(hydroxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyboronic acid?
The canonical SMILES for [boronooxy-[boronooxy-[boronooxy(hydroxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyboronic acid is O=P(O)(OB(O)O)OP(=O)(OB(O)O)OP(=O)(OB(O)O)OB(O)O.
What is the InChIKey of [boronooxy-[boronooxy-[boronooxy(hydroxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyboronic acid?
The InChIKey is HDZXJNVXSJNYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/B4H9O18P3/c5-1(6)17-23(13,14)21-25(16,20-4(11)12)22-24(15,18-2(7)8)19-3(9)10/h5-12H,(H,13,14).
What are the key properties of [boronooxy-[boronooxy-[boronooxy(hydroxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyboronic acid?
[boronooxy-[boronooxy-[boronooxy(hydroxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyboronic acid has a molecular weight of 433.22 g/mol, XLogP of -4.72, 12 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [boronooxy-[boronooxy-[boronooxy(hydroxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyboronic acid is sourced from PubChem (CID 174376463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).