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

C6H8NaO9P — CID 54740887

IUPACsodium [(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen phosphate
SMILESO=C1O[C@H]([C@@H](O)CO)C(O)=C1OP(=O)([O-])O.[Na+]
InChIInChI=1S/C6H9O9P.Na/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13;/h2,4,7-9H,1H2,(H2,11,12,13);/q;+1/p-1/t2-,4+;/m0./s1
InChIKeyKBQBQLNBRSEZSK-LEJBHHMKSA-M
MW278.09 g/mol
LogP-5.48
Rot. Bonds4

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

sodium [(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen phosphate (PubChem CID 54740887) has the molecular formula C6H8NaO9P and a molecular weight of 278.09 g/mol. Its IUPAC name is sodium [(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen phosphate.

Molecular Properties

Compound Namesodium [(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen phosphate
PubChem CID54740887
Molecular FormulaC6H8NaO9P
Molecular Weight278.09 g/mol
Exact Mass277.98
IUPAC Namesodium [(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen phosphate
SMILESO=C1O[C@H]([C@@H](O)CO)C(O)=C1OP(=O)([O-])O.[Na+]
InChIInChI=1S/C6H9O9P.Na/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13;/h2,4,7-9H,1H2,(H2,11,12,13);/q;+1/p-1/t2-,4+;/m0./s1
InChIKeyKBQBQLNBRSEZSK-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 ≤ 500278.09
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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Frequently Asked Questions

What is the IUPAC name of sodium [(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen phosphate?
The IUPAC name of sodium [(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen phosphate (CID 54740887) is sodium [(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen phosphate.
What is the SMILES notation for sodium [(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen phosphate?
The canonical SMILES for sodium [(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen phosphate is O=C1O[C@H]([C@@H](O)CO)C(O)=C1OP(=O)([O-])O.[Na+].
What is the InChIKey of sodium [(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen phosphate?
The InChIKey is KBQBQLNBRSEZSK-LEJBHHMKSA-M. The full InChI is InChI=1S/C6H9O9P.Na/c7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13;/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]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen phosphate?
sodium [(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen phosphate has a molecular weight of 278.09 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]-3-hydroxy-5-oxo-2H-furan-4-yl] hydrogen phosphate is sourced from PubChem (CID 54740887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).