trisodium;2-(3,4-dicarboxy-3-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid;hydride;trihydrate

C12H23Na3O16 — CID 173324117

About trisodium;2-(3,4-dicarboxy-3-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid;hydride;trihydrate

trisodium;2-(3,4-dicarboxy-3-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid;hydride;trihydrate (PubChem CID 173324117) has the molecular formula C12H23Na3O16 and a molecular weight of 492.27 g/mol. Its IUPAC name is trisodium;2-(3,4-dicarboxy-3-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid;hydride;trihydrate.

Molecular Properties

• Compound Name: trisodium;2-(3,4-dicarboxy-3-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid;hydride;trihydrate
• PubChem CID: 173324117
• Molecular Formula: C12H23Na3O16
• Molecular Weight: 492.27 g/mol
• Exact Mass: 492.07
• IUPAC Name: trisodium;2-(3,4-dicarboxy-3-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid;hydride;trihydrate
• SMILES: O.O.O.O=C(O)CC(O)(CC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O)C(=O)O.[H-].[H-].[H-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C12H14O13.3Na.3H2O.3H/c13-5(14)1-11(24,9(20)21)4-8(19)25-12(10(22)23,2-6(15)16)3-7(17)18;;;;;;;;;/h24H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,20,21)(H,22,23);;;;3*1H2;;;/q;3*+1;;;;3*-1
• InChIKey: BRUYKRYEPLJBQE-UHFFFAOYSA-N
• XLogP: -13.14
• TPSA: 327.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.27
LogP ≤ 5	-13.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of trisodium;2-(3,4-dicarboxy-3-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid;hydride;trihydrate?

The IUPAC name of trisodium;2-(3,4-dicarboxy-3-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid;hydride;trihydrate (CID 173324117) is trisodium;2-(3,4-dicarboxy-3-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid;hydride;trihydrate.

What is the SMILES notation for trisodium;2-(3,4-dicarboxy-3-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid;hydride;trihydrate?

The canonical SMILES for trisodium;2-(3,4-dicarboxy-3-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid;hydride;trihydrate is O.O.O.O=C(O)CC(O)(CC(=O)OC(CC(=O)O)(CC(=O)O)C(=O)O)C(=O)O.[H-].[H-].[H-].[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;2-(3,4-dicarboxy-3-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid;hydride;trihydrate?

The InChIKey is BRUYKRYEPLJBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O13.3Na.3H2O.3H/c13-5(14)1-11(24,9(20)21)4-8(19)25-12(10(22)23,2-6(15)16)3-7(17)18;;;;;;;;;/h24H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,20,21)(H,22,23);;;;3*1H2;;;/q;3*+1;;;;3*-1.

What are the key properties of trisodium;2-(3,4-dicarboxy-3-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid;hydride;trihydrate?

trisodium;2-(3,4-dicarboxy-3-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid;hydride;trihydrate has a molecular weight of 492.27 g/mol, XLogP of -13.14, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;2-(3,4-dicarboxy-3-hydroxybutanoyl)oxypropane-1,2,3-tricarboxylic acid;hydride;trihydrate is sourced from PubChem (CID 173324117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).