trisodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-hydroxypropane-1,2,3-tricarboxylate

C12H13Na3O13 — CID 67202984

IUPACtrisodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-hydroxypropane-1,2,3-tricarboxylate
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.[Na+].[Na+].[Na+]
InChIInChI=1S/C6H8O7.C6H8O6.3Na/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;;3*+1/p-3/t;2-,5+;;;/m.0.../s1
InChIKeyVKVAIFBQDZULKS-PSBBUKMFSA-K
MW434.19 g/mol
LogP-15.65
Rot. Bonds7

About trisodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-hydroxypropane-1,2,3-tricarboxylate

trisodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-hydroxypropane-1,2,3-tricarboxylate (PubChem CID 67202984) has the molecular formula C12H13Na3O13 and a molecular weight of 434.19 g/mol. Its IUPAC name is trisodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-hydroxypropane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrisodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-hydroxypropane-1,2,3-tricarboxylate
PubChem CID67202984
Molecular FormulaC12H13Na3O13
Molecular Weight434.19 g/mol
Exact Mass434.00
IUPAC Nametrisodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-hydroxypropane-1,2,3-tricarboxylate
SMILESO=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.[Na+].[Na+].[Na+]
InChIInChI=1S/C6H8O7.C6H8O6.3Na/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;;3*+1/p-3/t;2-,5+;;;/m.0.../s1
InChIKeyVKVAIFBQDZULKS-PSBBUKMFSA-K
XLogP-15.65
TPSA247.84 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.19
LogP ≤ 5-15.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of trisodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-hydroxypropane-1,2,3-tricarboxylate?
The IUPAC name of trisodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-hydroxypropane-1,2,3-tricarboxylate (CID 67202984) is trisodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-hydroxypropane-1,2,3-tricarboxylate.
What is the SMILES notation for trisodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-hydroxypropane-1,2,3-tricarboxylate?
The canonical SMILES for trisodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-hydroxypropane-1,2,3-tricarboxylate is O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C1O[C@H]([C@@H](O)CO)C(O)=C1O.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-hydroxypropane-1,2,3-tricarboxylate?
The InChIKey is VKVAIFBQDZULKS-PSBBUKMFSA-K. The full InChI is InChI=1S/C6H8O7.C6H8O6.3Na/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;;3*+1/p-3/t;2-,5+;;;/m.0.../s1.
What are the key properties of trisodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-hydroxypropane-1,2,3-tricarboxylate?
trisodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-hydroxypropane-1,2,3-tricarboxylate has a molecular weight of 434.19 g/mol, XLogP of -15.65, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2-hydroxypropane-1,2,3-tricarboxylate is sourced from PubChem (CID 67202984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).