disodium;(3,4,5,6-tetrahydroxy-2-oxohexyl) phosphate

C6H11Na2O9P — CID 164512399

IUPACdisodium;(3,4,5,6-tetrahydroxy-2-oxohexyl) phosphate
SMILESO=C(COP(=O)([O-])[O-])C(O)C(O)C(O)CO.[Na+].[Na+]
InChIInChI=1S/C6H13O9P.2Na/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;;/h3,5-8,10-11H,1-2H2,(H2,12,13,14);;/q;2*+1/p-2
InChIKeyZWRAEINUXILZBD-UHFFFAOYSA-L
MW304.10 g/mol
LogP-10.52
Rot. Bonds7

About disodium;(3,4,5,6-tetrahydroxy-2-oxohexyl) phosphate

disodium;(3,4,5,6-tetrahydroxy-2-oxohexyl) phosphate (PubChem CID 164512399) has the molecular formula C6H11Na2O9P and a molecular weight of 304.10 g/mol. Its IUPAC name is disodium;(3,4,5,6-tetrahydroxy-2-oxohexyl) phosphate.

Molecular Properties

Compound Namedisodium;(3,4,5,6-tetrahydroxy-2-oxohexyl) phosphate
PubChem CID164512399
Molecular FormulaC6H11Na2O9P
Molecular Weight304.10 g/mol
Exact Mass303.99
IUPAC Namedisodium;(3,4,5,6-tetrahydroxy-2-oxohexyl) phosphate
SMILESO=C(COP(=O)([O-])[O-])C(O)C(O)C(O)CO.[Na+].[Na+]
InChIInChI=1S/C6H13O9P.2Na/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;;/h3,5-8,10-11H,1-2H2,(H2,12,13,14);;/q;2*+1/p-2
InChIKeyZWRAEINUXILZBD-UHFFFAOYSA-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': 'phosphor', 'substructure': 'N/A'}

Analyze disodium;(3,4,5,6-tetrahydroxy-2-oxohexyl) phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3S,4R,5R,6R)-3,4,5,6,7-pentahydroxy-2-oxoheptyl] phosphate
CID 134820516
[(5R)-6-chloro-3,4,5-trihydroxy-2-oxohexyl] phosphate
CID 135056618
sodium;hydride;[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] dihydrogen phosphate
CID 173292543
tetrasodium;[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonatooxyhexyl] phosphate;hydrate
CID 146014410
[(3R,4R,5R)-3,4,5-trihydroxy-2-oxohexyl] phosphate
CID 25245598
magnesium;hydride;phosphono (3,4,5,6-tetrahydroxy-2-oxohexyl) hydrogen phosphate
CID 174961959
[(5S)-3,4,5-trihydroxy-2-oxohept-6-enyl] phosphate
CID 135070166
[(2R,3S,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 23615358
dipotassium;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 91872652
sodium [(3R,4S,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl] sulfate
CID 87134639
azane;platinum(2+);[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] phosphate
CID 173440071
barium(2+);[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] phosphate
CID 117072657

Frequently Asked Questions

What is the IUPAC name of disodium;(3,4,5,6-tetrahydroxy-2-oxohexyl) phosphate?
The IUPAC name of disodium;(3,4,5,6-tetrahydroxy-2-oxohexyl) phosphate (CID 164512399) is disodium;(3,4,5,6-tetrahydroxy-2-oxohexyl) phosphate.
What is the SMILES notation for disodium;(3,4,5,6-tetrahydroxy-2-oxohexyl) phosphate?
The canonical SMILES for disodium;(3,4,5,6-tetrahydroxy-2-oxohexyl) phosphate is O=C(COP(=O)([O-])[O-])C(O)C(O)C(O)CO.[Na+].[Na+].
What is the InChIKey of disodium;(3,4,5,6-tetrahydroxy-2-oxohexyl) phosphate?
The InChIKey is ZWRAEINUXILZBD-UHFFFAOYSA-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;;/h3,5-8,10-11H,1-2H2,(H2,12,13,14);;/q;2*+1/p-2.
What are the key properties of disodium;(3,4,5,6-tetrahydroxy-2-oxohexyl) phosphate?
disodium;(3,4,5,6-tetrahydroxy-2-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;(3,4,5,6-tetrahydroxy-2-oxohexyl) phosphate is sourced from PubChem (CID 164512399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).