diethyl [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphate

C4H14O13P4 — CID 139957080

IUPACdiethyl [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphate
SMILESCCOP(=O)(OCC)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C4H14O13P4/c1-3-13-21(12,14-4-2)17-20(10,11)16-19(8,9)15-18(5,6)7/h3-4H2,1-2H3,(H,8,9)(H,10,11)(H2,5,6,7)
InChIKeyFFIBPRHDGXWUKT-UHFFFAOYSA-N
MW394.04 g/mol
LogP1.51
Rot. Bonds10

About diethyl [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphate

diethyl [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphate (PubChem CID 139957080) has the molecular formula C4H14O13P4 and a molecular weight of 394.04 g/mol. Its IUPAC name is diethyl [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphate.

Molecular Properties

Compound Namediethyl [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphate
PubChem CID139957080
Molecular FormulaC4H14O13P4
Molecular Weight394.04 g/mol
Exact Mass393.94
IUPAC Namediethyl [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphate
SMILESCCOP(=O)(OCC)OP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C4H14O13P4/c1-3-13-21(12,14-4-2)17-20(10,11)16-19(8,9)15-18(5,6)7/h3-4H2,1-2H3,(H,8,9)(H,10,11)(H2,5,6,7)
InChIKeyFFIBPRHDGXWUKT-UHFFFAOYSA-N
XLogP1.51
TPSA195.35 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.04
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

diethoxyphosphoryl ethyl [hydroxy(phosphonooxy)phosphoryl] phosphate
CID 139957054
[hydroxy-[hydroxy-[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
CID 10212960
[ethoxy(hydroxy)phosphoryl] dipropyl phosphate
CID 89297005
azane;[ethoxy(hydroxy)phosphoryl] ethyl hydrogen phosphate
CID 173014442
alumane;[hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] phosphono hydrogen phosphate
CID 174679314
dimethoxyphosphoryl [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] methyl phosphate
CID 159233332
[butoxy(hydroxy)phosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 139957070
[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] dipropan-2-yl phosphate
CID 139957076
[hydroxy(2-methoxyethoxy)phosphoryl] phosphono hydrogen phosphate
CID 151699028
hexapotassium bis(diphosphono hydrogen phosphate)
CID 170923258
CID 170843855
CID 170843855
diethyl hydrogen phosphate;phosphoric acid
CID 87753541

Frequently Asked Questions

What is the IUPAC name of diethyl [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphate?
The IUPAC name of diethyl [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphate (CID 139957080) is diethyl [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphate.
What is the SMILES notation for diethyl [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphate?
The canonical SMILES for diethyl [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphate is CCOP(=O)(OCC)OP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of diethyl [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphate?
The InChIKey is FFIBPRHDGXWUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H14O13P4/c1-3-13-21(12,14-4-2)17-20(10,11)16-19(8,9)15-18(5,6)7/h3-4H2,1-2H3,(H,8,9)(H,10,11)(H2,5,6,7).
What are the key properties of diethyl [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphate?
diethyl [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphate has a molecular weight of 394.04 g/mol, XLogP of 1.51, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl [hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl] phosphate is sourced from PubChem (CID 139957080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).