bis(hydroxymethoxy)phosphoryl bis(hydroxymethyl) phosphate

C4H12O11P2 — CID 91170796

IUPACbis(hydroxymethoxy)phosphoryl bis(hydroxymethyl) phosphate
SMILESO=P(OCO)(OCO)OP(=O)(OCO)OCO
InChIInChI=1S/C4H12O11P2/c5-1-11-16(9,12-2-6)15-17(10,13-3-7)14-4-8/h5-8H,1-4H2
InChIKeyXTZNBLPYUXGROU-UHFFFAOYSA-N
MW298.08 g/mol
LogP-0.92
Rot. Bonds10

About bis(hydroxymethoxy)phosphoryl bis(hydroxymethyl) phosphate

bis(hydroxymethoxy)phosphoryl bis(hydroxymethyl) phosphate (PubChem CID 91170796) has the molecular formula C4H12O11P2 and a molecular weight of 298.08 g/mol. Its IUPAC name is bis(hydroxymethoxy)phosphoryl bis(hydroxymethyl) phosphate.

Molecular Properties

Compound Namebis(hydroxymethoxy)phosphoryl bis(hydroxymethyl) phosphate
PubChem CID91170796
Molecular FormulaC4H12O11P2
Molecular Weight298.08 g/mol
Exact Mass297.99
IUPAC Namebis(hydroxymethoxy)phosphoryl bis(hydroxymethyl) phosphate
SMILESO=P(OCO)(OCO)OP(=O)(OCO)OCO
InChIInChI=1S/C4H12O11P2/c5-1-11-16(9,12-2-6)15-17(10,13-3-7)14-4-8/h5-8H,1-4H2
InChIKeyXTZNBLPYUXGROU-UHFFFAOYSA-N
XLogP-0.92
TPSA161.21 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.08
LogP ≤ 5-0.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of bis(hydroxymethoxy)phosphoryl bis(hydroxymethyl) phosphate?
The IUPAC name of bis(hydroxymethoxy)phosphoryl bis(hydroxymethyl) phosphate (CID 91170796) is bis(hydroxymethoxy)phosphoryl bis(hydroxymethyl) phosphate.
What is the SMILES notation for bis(hydroxymethoxy)phosphoryl bis(hydroxymethyl) phosphate?
The canonical SMILES for bis(hydroxymethoxy)phosphoryl bis(hydroxymethyl) phosphate is O=P(OCO)(OCO)OP(=O)(OCO)OCO.
What is the InChIKey of bis(hydroxymethoxy)phosphoryl bis(hydroxymethyl) phosphate?
The InChIKey is XTZNBLPYUXGROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H12O11P2/c5-1-11-16(9,12-2-6)15-17(10,13-3-7)14-4-8/h5-8H,1-4H2.
What are the key properties of bis(hydroxymethoxy)phosphoryl bis(hydroxymethyl) phosphate?
bis(hydroxymethoxy)phosphoryl bis(hydroxymethyl) phosphate has a molecular weight of 298.08 g/mol, XLogP of -0.92, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(hydroxymethoxy)phosphoryl bis(hydroxymethyl) phosphate is sourced from PubChem (CID 91170796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).