[2-(bromomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphate

C5H12BrO6P — CID 88734043

IUPAC[2-(bromomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphate
SMILESO=P(O)(O)OCC(CO)(CO)CBr
InChIInChI=1S/C5H12BrO6P/c6-1-5(2-7,3-8)4-12-13(9,10)11/h7-8H,1-4H2,(H2,9,10,11)
InChIKeyIMODBAWNQAGWCX-UHFFFAOYSA-N
MW279.02 g/mol
LogP-0.54
Rot. Bonds6

About [2-(bromomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphate

[2-(bromomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphate (PubChem CID 88734043) has the molecular formula C5H12BrO6P and a molecular weight of 279.02 g/mol. Its IUPAC name is [2-(bromomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2-(bromomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphate
PubChem CID88734043
Molecular FormulaC5H12BrO6P
Molecular Weight279.02 g/mol
Exact Mass277.96
IUPAC Name[2-(bromomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphate
SMILESO=P(O)(O)OCC(CO)(CO)CBr
InChIInChI=1S/C5H12BrO6P/c6-1-5(2-7,3-8)4-12-13(9,10)11/h7-8H,1-4H2,(H2,9,10,11)
InChIKeyIMODBAWNQAGWCX-UHFFFAOYSA-N
XLogP-0.54
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.02
LogP ≤ 5-0.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphate?
The IUPAC name of [2-(bromomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphate (CID 88734043) is [2-(bromomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphate.
What is the SMILES notation for [2-(bromomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphate?
The canonical SMILES for [2-(bromomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphate is O=P(O)(O)OCC(CO)(CO)CBr.
What is the InChIKey of [2-(bromomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphate?
The InChIKey is IMODBAWNQAGWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12BrO6P/c6-1-5(2-7,3-8)4-12-13(9,10)11/h7-8H,1-4H2,(H2,9,10,11).
What are the key properties of [2-(bromomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphate?
[2-(bromomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphate has a molecular weight of 279.02 g/mol, XLogP of -0.54, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)-3-hydroxy-2-(hydroxymethyl)propyl] dihydrogen phosphate is sourced from PubChem (CID 88734043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).