sodium [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hydrogen phosphate

C6H8NaO9P — CID 23676804

IUPACsodium [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hydrogen phosphate
SMILESO=C1O[C@H]([C@@H](O)CO)C(OP(=O)([O-])O)=C1O.[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/t2-,4+;/m0./s1
InChIKeyKRWROXPVMINKEP-LEJBHHMKSA-M
MW278.08 g/mol
LogP-5.48
Rot. Bonds4

About sodium [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hydrogen phosphate

sodium [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hydrogen phosphate (PubChem CID 23676804) has the molecular formula C6H8NaO9P and a molecular weight of 278.08 g/mol. Its IUPAC name is sodium [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hydrogen phosphate.

Molecular Properties

Compound Namesodium [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hydrogen phosphate
PubChem CID23676804
Molecular FormulaC6H8NaO9P
Molecular Weight278.08 g/mol
Exact Mass277.98
IUPAC Namesodium [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hydrogen phosphate
SMILESO=C1O[C@H]([C@@H](O)CO)C(OP(=O)([O-])O)=C1O.[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/t2-,4+;/m0./s1
InChIKeyKRWROXPVMINKEP-LEJBHHMKSA-M
XLogP-5.48
TPSA156.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.08
LogP ≤ 5-5.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate;hydride
CID 173070633
sodium [(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen phosphate
CID 54740887
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-[[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl]oxy]-4-hydroxy-2H-furan-5-one
CID 66655329
sodium 2-(1,2-dihydroxyethyl)-5-oxo-3-phosphonooxy-2H-furan-4-olate
CID 101209518
tricopper;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;diphosphate
CID 173001729
sodium (2R)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate
CID 23683938
(2R)-2-(1,2-dihydroxyethyl)-3,4-dihydroxy-2H-furan-5-one;phosphoric acid
CID 174800617
(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-[(2,2-dioxo-1,3,2,4-dioxathiastibetan-4-yl)oxy]-4-hydroxy-2H-furan-5-one
CID 141231740
sodium (2R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one
CID 54719295
trimagnesium;tris([(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] dihydrogen phosphate);tris([(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] phosphate)
CID 172741152
sodium;(2R)-2-[(1R)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;hydrate
CID 23696296
trisodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;hydride
CID 173003936

Frequently Asked Questions

What is the IUPAC name of sodium [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hydrogen phosphate?
The IUPAC name of sodium [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hydrogen phosphate (CID 23676804) is sodium [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hydrogen phosphate.
What is the SMILES notation for sodium [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hydrogen phosphate?
The canonical SMILES for sodium [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hydrogen phosphate is O=C1O[C@H]([C@@H](O)CO)C(OP(=O)([O-])O)=C1O.[Na+].
What is the InChIKey of sodium [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hydrogen phosphate?
The InChIKey is KRWROXPVMINKEP-LEJBHHMKSA-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/t2-,4+;/m0./s1.
What are the key properties of sodium [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hydrogen phosphate?
sodium [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hydrogen phosphate has a molecular weight of 278.08 g/mol, XLogP of -5.48, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] hydrogen phosphate is sourced from PubChem (CID 23676804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).