tetrasodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;sulfuric acid;dihydrate

C12H18Na4O20S — CID 157407600

About tetrasodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;sulfuric acid;dihydrate

tetrasodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;sulfuric acid;dihydrate (PubChem CID 157407600) has the molecular formula C12H18Na4O20S and a molecular weight of 606.28 g/mol. Its IUPAC name is tetrasodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;sulfuric acid;dihydrate.

Molecular Properties

• Compound Name: tetrasodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;sulfuric acid;dihydrate
• PubChem CID: 157407600
• Molecular Formula: C12H18Na4O20S
• Molecular Weight: 606.28 g/mol
• Exact Mass: 605.97
• IUPAC Name: tetrasodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;sulfuric acid;dihydrate
• SMILES: O.O.O=C([O-])CC(O)(CC(=O)O)C(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=S(=O)(O)O.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/2C6H8O7.4Na.H2O4S.2H2O/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;1-5(2,3)4;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;;(H2,1,2,3,4);2*1H2/q;;4*+1;;;/p-4
• InChIKey: BNXGFRZLRVAXQJ-UHFFFAOYSA-J
• XLogP: -22.12
• TPSA: 413.18 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	606.28
LogP ≤ 5	-22.12
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrasodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;sulfuric acid;dihydrate?

The IUPAC name of tetrasodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;sulfuric acid;dihydrate (CID 157407600) is tetrasodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;sulfuric acid;dihydrate.

What is the SMILES notation for tetrasodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;sulfuric acid;dihydrate?

The canonical SMILES for tetrasodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;sulfuric acid;dihydrate is O.O.O=C([O-])CC(O)(CC(=O)O)C(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=S(=O)(O)O.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;sulfuric acid;dihydrate?

The InChIKey is BNXGFRZLRVAXQJ-UHFFFAOYSA-J. The full InChI is InChI=1S/2C6H8O7.4Na.H2O4S.2H2O/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;1-5(2,3)4;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;;(H2,1,2,3,4);2*1H2/q;;4*+1;;;/p-4.

What are the key properties of tetrasodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;sulfuric acid;dihydrate?

tetrasodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;sulfuric acid;dihydrate has a molecular weight of 606.28 g/mol, XLogP of -22.12, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;sulfuric acid;dihydrate is sourced from PubChem (CID 157407600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).