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

C6H6CaNaO9P — CID 10925118

IUPACcalcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-oxido-5-oxo-2H-furan-4-yl] phosphate
SMILESO=C1O[C@H]([C@@H](O)CO)C([O-])=C1OP(=O)([O-])[O-].[Ca+2].[Na+]
InChIInChI=1S/C6H9O9P.Ca.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;+2;+1/p-3/t2-,4+;;/m0../s1
InChIKeyBKUUXNDFQMLXLN-YCWPWOODSA-K
MW316.15 g/mol
LogP-7.69
Rot. Bonds4

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

calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-oxido-5-oxo-2H-furan-4-yl] phosphate (PubChem CID 10925118) has the molecular formula C6H6CaNaO9P and a molecular weight of 316.15 g/mol. Its IUPAC name is calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-oxido-5-oxo-2H-furan-4-yl] phosphate.

Molecular Properties

Compound Namecalcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-oxido-5-oxo-2H-furan-4-yl] phosphate
PubChem CID10925118
Molecular FormulaC6H6CaNaO9P
Molecular Weight316.15 g/mol
Exact Mass315.93
IUPAC Namecalcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-oxido-5-oxo-2H-furan-4-yl] phosphate
SMILESO=C1O[C@H]([C@@H](O)CO)C([O-])=C1OP(=O)([O-])[O-].[Ca+2].[Na+]
InChIInChI=1S/C6H9O9P.Ca.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;+2;+1/p-3/t2-,4+;;/m0../s1
InChIKeyBKUUXNDFQMLXLN-YCWPWOODSA-K
XLogP-7.69
TPSA162.24 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 5-7.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-oxido-5-oxo-2H-furan-4-yl] phosphate?
The IUPAC name of calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-oxido-5-oxo-2H-furan-4-yl] phosphate (CID 10925118) is calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-oxido-5-oxo-2H-furan-4-yl] phosphate.
What is the SMILES notation for calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-oxido-5-oxo-2H-furan-4-yl] phosphate?
The canonical SMILES for calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-oxido-5-oxo-2H-furan-4-yl] phosphate is O=C1O[C@H]([C@@H](O)CO)C([O-])=C1OP(=O)([O-])[O-].[Ca+2].[Na+].
What is the InChIKey of calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-oxido-5-oxo-2H-furan-4-yl] phosphate?
The InChIKey is BKUUXNDFQMLXLN-YCWPWOODSA-K. The full InChI is InChI=1S/C6H9O9P.Ca.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;+2;+1/p-3/t2-,4+;;/m0../s1.
What are the key properties of calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-oxido-5-oxo-2H-furan-4-yl] phosphate?
calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-oxido-5-oxo-2H-furan-4-yl] phosphate has a molecular weight of 316.15 g/mol, XLogP of -7.69, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-3-oxido-5-oxo-2H-furan-4-yl] phosphate is sourced from PubChem (CID 10925118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).