diethoxyphosphoryl ethyl [hydroxy(phosphonooxy)phosphoryl] phosphate

C6H18O13P4 — CID 139957054

IUPACdiethoxyphosphoryl ethyl [hydroxy(phosphonooxy)phosphoryl] phosphate
SMILESCCOP(=O)(OCC)OP(=O)(OCC)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C6H18O13P4/c1-4-14-22(12,15-5-2)19-23(13,16-6-3)18-21(10,11)17-20(7,8)9/h4-6H2,1-3H3,(H,10,11)(H2,7,8,9)
InChIKeyYPVBQYAFKORHPM-UHFFFAOYSA-N
MW422.09 g/mol
LogP2.56
Rot. Bonds12

About diethoxyphosphoryl ethyl [hydroxy(phosphonooxy)phosphoryl] phosphate

diethoxyphosphoryl ethyl [hydroxy(phosphonooxy)phosphoryl] phosphate (PubChem CID 139957054) has the molecular formula C6H18O13P4 and a molecular weight of 422.09 g/mol. Its IUPAC name is diethoxyphosphoryl ethyl [hydroxy(phosphonooxy)phosphoryl] phosphate.

Molecular Properties

Compound Namediethoxyphosphoryl ethyl [hydroxy(phosphonooxy)phosphoryl] phosphate
PubChem CID139957054
Molecular FormulaC6H18O13P4
Molecular Weight422.09 g/mol
Exact Mass421.97
IUPAC Namediethoxyphosphoryl ethyl [hydroxy(phosphonooxy)phosphoryl] phosphate
SMILESCCOP(=O)(OCC)OP(=O)(OCC)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C6H18O13P4/c1-4-14-22(12,15-5-2)19-23(13,16-6-3)18-21(10,11)17-20(7,8)9/h4-6H2,1-3H3,(H,10,11)(H2,7,8,9)
InChIKeyYPVBQYAFKORHPM-UHFFFAOYSA-N
XLogP2.56
TPSA184.35 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.09
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethoxyphosphoryl ethyl [hydroxy(phosphonooxy)phosphoryl] phosphate?
The IUPAC name of diethoxyphosphoryl ethyl [hydroxy(phosphonooxy)phosphoryl] phosphate (CID 139957054) is diethoxyphosphoryl ethyl [hydroxy(phosphonooxy)phosphoryl] phosphate.
What is the SMILES notation for diethoxyphosphoryl ethyl [hydroxy(phosphonooxy)phosphoryl] phosphate?
The canonical SMILES for diethoxyphosphoryl ethyl [hydroxy(phosphonooxy)phosphoryl] phosphate is CCOP(=O)(OCC)OP(=O)(OCC)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of diethoxyphosphoryl ethyl [hydroxy(phosphonooxy)phosphoryl] phosphate?
The InChIKey is YPVBQYAFKORHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H18O13P4/c1-4-14-22(12,15-5-2)19-23(13,16-6-3)18-21(10,11)17-20(7,8)9/h4-6H2,1-3H3,(H,10,11)(H2,7,8,9).
What are the key properties of diethoxyphosphoryl ethyl [hydroxy(phosphonooxy)phosphoryl] phosphate?
diethoxyphosphoryl ethyl [hydroxy(phosphonooxy)phosphoryl] phosphate has a molecular weight of 422.09 g/mol, XLogP of 2.56, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxyphosphoryl ethyl [hydroxy(phosphonooxy)phosphoryl] phosphate is sourced from PubChem (CID 139957054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).