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

C5H13O7P — CID 18398370

IUPAC[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphate
SMILESO=P(O)(O)OCC(CO)(CO)CO
InChIInChI=1S/C5H13O7P/c6-1-5(2-7,3-8)4-12-13(9,10)11/h6-8H,1-4H2,(H2,9,10,11)
InChIKeyOHRVBDRGLIWLPA-UHFFFAOYSA-N
MW216.13 g/mol
LogP-1.94
Rot. Bonds6

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

[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphate (PubChem CID 18398370) has the molecular formula C5H13O7P and a molecular weight of 216.13 g/mol. Its IUPAC name is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphate
PubChem CID18398370
Molecular FormulaC5H13O7P
Molecular Weight216.13 g/mol
Exact Mass216.04
IUPAC Name[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphate
SMILESO=P(O)(O)OCC(CO)(CO)CO
InChIInChI=1S/C5H13O7P/c6-1-5(2-7,3-8)4-12-13(9,10)11/h6-8H,1-4H2,(H2,9,10,11)
InChIKeyOHRVBDRGLIWLPA-UHFFFAOYSA-N
XLogP-1.94
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.13
LogP ≤ 5-1.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphate?
The IUPAC name of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphate (CID 18398370) is [3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphate.
What is the SMILES notation for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphate?
The canonical SMILES for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphate is O=P(O)(O)OCC(CO)(CO)CO.
What is the InChIKey of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphate?
The InChIKey is OHRVBDRGLIWLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13O7P/c6-1-5(2-7,3-8)4-12-13(9,10)11/h6-8H,1-4H2,(H2,9,10,11).
What are the key properties of [3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphate?
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphate has a molecular weight of 216.13 g/mol, XLogP of -1.94, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2,2-bis(hydroxymethyl)propyl] dihydrogen phosphate is sourced from PubChem (CID 18398370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).