disodium;[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] phosphate

C6H11Na2O9P — CID 172676675

IUPACdisodium;[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] phosphate
SMILESO=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C6H13O9P.2Na/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;;/h1,3-6,8-11H,2H2,(H2,12,13,14);;/q;2*+1/p-2/t3-,4-,5-,6-;;/m1../s1
InChIKeyVQLXCAHGUGIEEL-OXIHULNRSA-L
MW304.10 g/mol
LogP-10.52
Rot. Bonds7

About disodium;[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] phosphate

disodium;[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] phosphate (PubChem CID 172676675) has the molecular formula C6H11Na2O9P and a molecular weight of 304.10 g/mol. Its IUPAC name is disodium;[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] phosphate.

Molecular Properties

Compound Namedisodium;[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] phosphate
PubChem CID172676675
Molecular FormulaC6H11Na2O9P
Molecular Weight304.10 g/mol
Exact Mass303.99
IUPAC Namedisodium;[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] phosphate
SMILESO=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C6H13O9P.2Na/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;;/h1,3-6,8-11H,2H2,(H2,12,13,14);;/q;2*+1/p-2/t3-,4-,5-,6-;;/m1../s1
InChIKeyVQLXCAHGUGIEEL-OXIHULNRSA-L
XLogP-10.52
TPSA170.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.10
LogP ≤ 5-10.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

barium(2+);(2,3,4-trihydroxy-5-oxopentyl) phosphate;hexahydrate
CID 171035174
potassium (2,3,4,5-tetrahydroxy-6-oxohexyl) hydrogen phosphate
CID 171320667
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
CID 87521417
CID 89401296
CID 89401296
CID 131881916
CID 131881916
CID 156594754
CID 156594754
dimethyl (2,3,4,5-tetrahydroxy-6-oxohexyl) phosphate
CID 58974542
[(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] phosphate
CID 46878412
2,3,4,5,6-pentahydroxyhexanal;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
CID 170312997
barium(2+);[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] phosphate
CID 117072657
[(2R,3R,4R)-2,3,4-trihydroxy-5-oxo(513C)pentyl] dihydrogen phosphate
CID 14029335
tetrasodium;2,3,4,5,6-pentahydroxyhexanal;phosphonato phosphate
CID 19360003

Frequently Asked Questions

What is the IUPAC name of disodium;[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] phosphate?
The IUPAC name of disodium;[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] phosphate (CID 172676675) is disodium;[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] phosphate.
What is the SMILES notation for disodium;[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] phosphate?
The canonical SMILES for disodium;[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] phosphate is O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] phosphate?
The InChIKey is VQLXCAHGUGIEEL-OXIHULNRSA-L. The full InChI is InChI=1S/C6H13O9P.2Na/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;;/h1,3-6,8-11H,2H2,(H2,12,13,14);;/q;2*+1/p-2/t3-,4-,5-,6-;;/m1../s1.
What are the key properties of disodium;[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] phosphate?
disodium;[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] phosphate has a molecular weight of 304.10 g/mol, XLogP of -10.52, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2R,3R,4S,5S)-2,3,4,5-tetrahydroxy-6-oxohexyl] phosphate is sourced from PubChem (CID 172676675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).