About calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate;hydride
calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate;hydride (PubChem CID 173070633) has the molecular formula C6H12CaNaO9P
and a molecular weight of 322.20 g/mol. Its IUPAC name is calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate;hydride.
Molecular Properties
| Compound Name | calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate;hydride |
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| PubChem CID | 173070633 |
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| Molecular Formula | C6H12CaNaO9P |
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| Molecular Weight | 322.20 g/mol |
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| Exact Mass | 321.97 |
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| IUPAC Name | calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate;hydride |
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| SMILES | O=C1O[C@H]([C@@H](O)CO)C(OP(=O)(O)O)=C1O.[Ca+2].[H-].[H-].[H-].[Na+] |
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| InChI | InChI=1S/C6H9O9P.Ca.Na.3H/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;+2;+1;3*-1/t2-,4+;;;;;/m0...../s1 |
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| InChIKey | JXVMFWUPXWYPCK-NLBXRHDGSA-N |
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| XLogP | -4.90 |
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| TPSA | 153.75 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 18 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 322.20 |
| LogP ≤ 5 | -4.90 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 7 |
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]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate;hydride?
The IUPAC name of calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate;hydride (CID 173070633) is calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate;hydride.
What is the SMILES notation for calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate;hydride?
The canonical SMILES for calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate;hydride is O=C1O[C@H]([C@@H](O)CO)C(OP(=O)(O)O)=C1O.[Ca+2].[H-].[H-].[H-].[Na+].
What is the InChIKey of calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate;hydride?
The InChIKey is JXVMFWUPXWYPCK-NLBXRHDGSA-N. The full InChI is InChI=1S/C6H9O9P.Ca.Na.3H/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;+2;+1;3*-1/t2-,4+;;;;;/m0...../s1.
What are the key properties of calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate;hydride?
calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate;hydride has a molecular weight of 322.20 g/mol, XLogP of -4.90, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;sodium;[(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-yl] dihydrogen phosphate;hydride is sourced from PubChem (CID 173070633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).