sodium 2,3-dihydroxypropyl hydrogen phosphate

C3H8NaO6P — CID 23672316

IUPACsodium 2,3-dihydroxypropyl hydrogen phosphate
SMILESO=P([O-])(O)OCC(O)CO.[Na+]
InChIInChI=1S/C3H9O6P.Na/c4-1-3(5)2-9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);/q;+1/p-1
InChIKeyREULQIKBNNDNDX-UHFFFAOYSA-M
MW194.05 g/mol
LogP-5.18
Rot. Bonds4

About sodium 2,3-dihydroxypropyl hydrogen phosphate

sodium 2,3-dihydroxypropyl hydrogen phosphate (PubChem CID 23672316) has the molecular formula C3H8NaO6P and a molecular weight of 194.05 g/mol. Its IUPAC name is sodium 2,3-dihydroxypropyl hydrogen phosphate.

Molecular Properties

Compound Namesodium 2,3-dihydroxypropyl hydrogen phosphate
PubChem CID23672316
Molecular FormulaC3H8NaO6P
Molecular Weight194.05 g/mol
Exact Mass194.00
IUPAC Namesodium 2,3-dihydroxypropyl hydrogen phosphate
SMILESO=P([O-])(O)OCC(O)CO.[Na+]
InChIInChI=1S/C3H9O6P.Na/c4-1-3(5)2-9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);/q;+1/p-1
InChIKeyREULQIKBNNDNDX-UHFFFAOYSA-M
XLogP-5.18
TPSA110.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.05
LogP ≤ 5-5.18
H-Bond Donors ≤ 53
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 sodium 2,3-dihydroxypropyl hydrogen phosphate?
The IUPAC name of sodium 2,3-dihydroxypropyl hydrogen phosphate (CID 23672316) is sodium 2,3-dihydroxypropyl hydrogen phosphate.
What is the SMILES notation for sodium 2,3-dihydroxypropyl hydrogen phosphate?
The canonical SMILES for sodium 2,3-dihydroxypropyl hydrogen phosphate is O=P([O-])(O)OCC(O)CO.[Na+].
What is the InChIKey of sodium 2,3-dihydroxypropyl hydrogen phosphate?
The InChIKey is REULQIKBNNDNDX-UHFFFAOYSA-M. The full InChI is InChI=1S/C3H9O6P.Na/c4-1-3(5)2-9-10(6,7)8;/h3-5H,1-2H2,(H2,6,7,8);/q;+1/p-1.
What are the key properties of sodium 2,3-dihydroxypropyl hydrogen phosphate?
sodium 2,3-dihydroxypropyl hydrogen phosphate has a molecular weight of 194.05 g/mol, XLogP of -5.18, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2,3-dihydroxypropyl hydrogen phosphate is sourced from PubChem (CID 23672316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).