sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;2-hydroxypropane-1,2,3-tricarboxylic acid

C12H15NaO13 — CID 67202983

IUPACsodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O.[Na+]
InChIInChI=1S/C6H8O7.C6H8O6.Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;7-1-2(8)5-3(9)4(10)6(11)12-5;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2,5,7-10H,1H2;/q;;+1/p-1/t;2-,5+;/m.0./s1
InChIKeyBJVRPUFLUVBCKV-OHNFFSBGSA-M
MW390.23 g/mol
LogP-6.85
Rot. Bonds7

About sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;2-hydroxypropane-1,2,3-tricarboxylic acid

sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 67202983) has the molecular formula C12H15NaO13 and a molecular weight of 390.23 g/mol. Its IUPAC name is sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Namesodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID67202983
Molecular FormulaC12H15NaO13
Molecular Weight390.23 g/mol
Exact Mass390.04
IUPAC Namesodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O.[Na+]
InChIInChI=1S/C6H8O7.C6H8O6.Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;7-1-2(8)5-3(9)4(10)6(11)12-5;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2,5,7-10H,1H2;/q;;+1/p-1/t;2-,5+;/m.0./s1
InChIKeyBJVRPUFLUVBCKV-OHNFFSBGSA-M
XLogP-6.85
TPSA242.18 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.23
LogP ≤ 5-6.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 67202983) is sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;2-hydroxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O.[Na+].
What is the InChIKey of sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is BJVRPUFLUVBCKV-OHNFFSBGSA-M. The full InChI is InChI=1S/C6H8O7.C6H8O6.Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;7-1-2(8)5-3(9)4(10)6(11)12-5;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2,5,7-10H,1H2;/q;;+1/p-1/t;2-,5+;/m.0./s1.
What are the key properties of sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;2-hydroxypropane-1,2,3-tricarboxylic acid?
sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 390.23 g/mol, XLogP of -6.85, 7 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-4-hydroxy-5-oxo-2H-furan-3-olate;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 67202983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).