trisodium;(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phosphonatooxyoxane-2-carboxylate

C6H8Na3O10P — CID 169441006

IUPACtrisodium;(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phosphonatooxyoxane-2-carboxylate
SMILESO=C([O-])[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@@H]1O.[Na+].[Na+].[Na+]
InChIInChI=1S/C6H11O10P.3Na/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14;;;/h1-4,6-9H,(H,10,11)(H2,12,13,14);;;/q;3*+1/p-3/t1-,2-,3+,4-,6+;;;/m0.../s1
InChIKeyXLFFYLJBBUSXPX-SMMSVGPRSA-K
MW340.06 g/mol
LogP-14.60
Rot. Bonds3

About trisodium;(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phosphonatooxyoxane-2-carboxylate

trisodium;(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phosphonatooxyoxane-2-carboxylate (PubChem CID 169441006) has the molecular formula C6H8Na3O10P and a molecular weight of 340.06 g/mol. Its IUPAC name is trisodium;(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phosphonatooxyoxane-2-carboxylate.

Molecular Properties

Compound Nametrisodium;(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phosphonatooxyoxane-2-carboxylate
PubChem CID169441006
Molecular FormulaC6H8Na3O10P
Molecular Weight340.06 g/mol
Exact Mass339.95
IUPAC Nametrisodium;(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phosphonatooxyoxane-2-carboxylate
SMILESO=C([O-])[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@@H]1O.[Na+].[Na+].[Na+]
InChIInChI=1S/C6H11O10P.3Na/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14;;;/h1-4,6-9H,(H,10,11)(H2,12,13,14);;;/q;3*+1/p-3/t1-,2-,3+,4-,6+;;;/m0.../s1
InChIKeyXLFFYLJBBUSXPX-SMMSVGPRSA-K
XLogP-14.60
TPSA182.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.06
LogP ≤ 5-14.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate
CID 102308079
disodium;[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl] phosphate
CID 67062860
potassium (2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylate
CID 154734807
disodium;[(2R,4S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl] phosphate
CID 140523799
disodium;[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 163203406
disodium;[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 67062915
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 23421196
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 25244208
[(2R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 134692034
dipotassium;[(2S,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 140567999
dipotassium;[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 16760444
dipotassium;[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] phosphate
CID 135397146

Frequently Asked Questions

What is the IUPAC name of trisodium;(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phosphonatooxyoxane-2-carboxylate?
The IUPAC name of trisodium;(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phosphonatooxyoxane-2-carboxylate (CID 169441006) is trisodium;(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phosphonatooxyoxane-2-carboxylate.
What is the SMILES notation for trisodium;(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phosphonatooxyoxane-2-carboxylate?
The canonical SMILES for trisodium;(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phosphonatooxyoxane-2-carboxylate is O=C([O-])[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H](O)[C@@H]1O.[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phosphonatooxyoxane-2-carboxylate?
The InChIKey is XLFFYLJBBUSXPX-SMMSVGPRSA-K. The full InChI is InChI=1S/C6H11O10P.3Na/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14;;;/h1-4,6-9H,(H,10,11)(H2,12,13,14);;;/q;3*+1/p-3/t1-,2-,3+,4-,6+;;;/m0.../s1.
What are the key properties of trisodium;(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phosphonatooxyoxane-2-carboxylate?
trisodium;(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phosphonatooxyoxane-2-carboxylate has a molecular weight of 340.06 g/mol, XLogP of -14.60, 3 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-phosphonatooxyoxane-2-carboxylate is sourced from PubChem (CID 169441006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).