trisodium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate

C6H10Na3O10P — CID 53393638

IUPACtrisodium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate
SMILESO=C([O-])[C@H](O)[C@H](O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C6H13O10P.3Na/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12;;;/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15);;;/q;3*+1/p-3/t2-,3+,4+,5+;;;/m0.../s1
InChIKeyCBQSOSFCUWVWAQ-WNITZORBSA-K
MW342.08 g/mol
LogP-14.96
Rot. Bonds7

About trisodium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate

trisodium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate (PubChem CID 53393638) has the molecular formula C6H10Na3O10P and a molecular weight of 342.08 g/mol. Its IUPAC name is trisodium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate.

Molecular Properties

Compound Nametrisodium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate
PubChem CID53393638
Molecular FormulaC6H10Na3O10P
Molecular Weight342.08 g/mol
Exact Mass341.97
IUPAC Nametrisodium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate
SMILESO=C([O-])[C@H](O)[C@H](O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C6H13O10P.3Na/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12;;;/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15);;;/q;3*+1/p-3/t2-,3+,4+,5+;;;/m0.../s1
InChIKeyCBQSOSFCUWVWAQ-WNITZORBSA-K
XLogP-14.96
TPSA193.47 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.08
LogP ≤ 5-14.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

cyclohexylazanium;2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate
CID 167996574
2,3-dioxidopropyl phosphate;tris(manganese(2+));bis((2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate)
CID 173213229
3,4,5-trihydroxy-6-phosphonatooxyhexanoate
CID 21130360
(3R,4S,5R)-3,4,5-trihydroxy-6-phosphonatooxyhexanoate
CID 59071501
barium(2+);[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] phosphate
CID 117072657
tripotassium;(3R,4S,5R)-3,4,5-trihydroxy-6-phosphonatooxyhexanoate
CID 173236721
[(2R,3S,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 23615358
(4R,5S,6R)-4,5,6-trihydroxy-2-oxo-7-phosphonatooxyheptanoate
CID 5460215
dipotassium;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 91872652
tetrasodium;[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonatooxyhexyl] phosphate;hydrate
CID 146014410
disodium;[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] phosphate
CID 172676675
zinc;2,3,4,5,6-pentahydroxyhexanoate;(2,3,4,6-tetrahydroxy-5-oxohexyl) hydrogen phosphate
CID 175106834

Frequently Asked Questions

What is the IUPAC name of trisodium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate?
The IUPAC name of trisodium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate (CID 53393638) is trisodium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate.
What is the SMILES notation for trisodium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate?
The canonical SMILES for trisodium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate is O=C([O-])[C@H](O)[C@H](O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate?
The InChIKey is CBQSOSFCUWVWAQ-WNITZORBSA-K. The full InChI is InChI=1S/C6H13O10P.3Na/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12;;;/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15);;;/q;3*+1/p-3/t2-,3+,4+,5+;;;/m0.../s1.
What are the key properties of trisodium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate?
trisodium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate has a molecular weight of 342.08 g/mol, XLogP of -14.96, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-phosphonatooxyhexanoate is sourced from PubChem (CID 53393638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).