sodium 2-(1,2-dihydroxyethyl)-5-oxo-3-phosphonooxy-2H-furan-4-olate

C6H8NaO9P — CID 101209518

IUPACsodium 2-(1,2-dihydroxyethyl)-5-oxo-3-phosphonooxy-2H-furan-4-olate
SMILESO=C1OC(C(O)CO)C(OP(=O)(O)O)=C1[O-].[Na+]
InChIInChI=1S/C6H9O9P.Na/c7-1-2(8)4-5(15-16(11,12)13)3(9)6(10)14-4;/h2,4,7-9H,1H2,(H2,11,12,13);/q;+1/p-1
InChIKeyKRWROXPVMINKEP-UHFFFAOYSA-M
MW278.08 g/mol
LogP-6.05
Rot. Bonds4

About sodium 2-(1,2-dihydroxyethyl)-5-oxo-3-phosphonooxy-2H-furan-4-olate

sodium 2-(1,2-dihydroxyethyl)-5-oxo-3-phosphonooxy-2H-furan-4-olate (PubChem CID 101209518) has the molecular formula C6H8NaO9P and a molecular weight of 278.08 g/mol. Its IUPAC name is sodium 2-(1,2-dihydroxyethyl)-5-oxo-3-phosphonooxy-2H-furan-4-olate.

Molecular Properties

Compound Namesodium 2-(1,2-dihydroxyethyl)-5-oxo-3-phosphonooxy-2H-furan-4-olate
PubChem CID101209518
Molecular FormulaC6H8NaO9P
Molecular Weight278.08 g/mol
Exact Mass277.98
IUPAC Namesodium 2-(1,2-dihydroxyethyl)-5-oxo-3-phosphonooxy-2H-furan-4-olate
SMILESO=C1OC(C(O)CO)C(OP(=O)(O)O)=C1[O-].[Na+]
InChIInChI=1S/C6H9O9P.Na/c7-1-2(8)4-5(15-16(11,12)13)3(9)6(10)14-4;/h2,4,7-9H,1H2,(H2,11,12,13);/q;+1/p-1
InChIKeyKRWROXPVMINKEP-UHFFFAOYSA-M
XLogP-6.05
TPSA156.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.08
LogP ≤ 5-6.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-(1,2-dihydroxyethyl)-5-oxo-3-phosphonooxy-2H-furan-4-olate?
The IUPAC name of sodium 2-(1,2-dihydroxyethyl)-5-oxo-3-phosphonooxy-2H-furan-4-olate (CID 101209518) is sodium 2-(1,2-dihydroxyethyl)-5-oxo-3-phosphonooxy-2H-furan-4-olate.
What is the SMILES notation for sodium 2-(1,2-dihydroxyethyl)-5-oxo-3-phosphonooxy-2H-furan-4-olate?
The canonical SMILES for sodium 2-(1,2-dihydroxyethyl)-5-oxo-3-phosphonooxy-2H-furan-4-olate is O=C1OC(C(O)CO)C(OP(=O)(O)O)=C1[O-].[Na+].
What is the InChIKey of sodium 2-(1,2-dihydroxyethyl)-5-oxo-3-phosphonooxy-2H-furan-4-olate?
The InChIKey is KRWROXPVMINKEP-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H9O9P.Na/c7-1-2(8)4-5(15-16(11,12)13)3(9)6(10)14-4;/h2,4,7-9H,1H2,(H2,11,12,13);/q;+1/p-1.
What are the key properties of sodium 2-(1,2-dihydroxyethyl)-5-oxo-3-phosphonooxy-2H-furan-4-olate?
sodium 2-(1,2-dihydroxyethyl)-5-oxo-3-phosphonooxy-2H-furan-4-olate has a molecular weight of 278.08 g/mol, XLogP of -6.05, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(1,2-dihydroxyethyl)-5-oxo-3-phosphonooxy-2H-furan-4-olate is sourced from PubChem (CID 101209518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).