disodium;3,4-dihydroxy-6-phosphonatohexan-2-one

C6H11Na2O6P — CID 162060084

IUPACdisodium;3,4-dihydroxy-6-phosphonatohexan-2-one
SMILESCC(=O)C(O)C(O)CCP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C6H13O6P.2Na/c1-4(7)6(9)5(8)2-3-13(10,11)12;;/h5-6,8-9H,2-3H2,1H3,(H2,10,11,12);;/q;2*+1/p-2
InChIKeyYZSFYEDKUKAEGH-UHFFFAOYSA-L
MW256.10 g/mol
LogP-8.39
Rot. Bonds5

About disodium;3,4-dihydroxy-6-phosphonatohexan-2-one

disodium;3,4-dihydroxy-6-phosphonatohexan-2-one (PubChem CID 162060084) has the molecular formula C6H11Na2O6P and a molecular weight of 256.10 g/mol. Its IUPAC name is disodium;3,4-dihydroxy-6-phosphonatohexan-2-one.

Molecular Properties

Compound Namedisodium;3,4-dihydroxy-6-phosphonatohexan-2-one
PubChem CID162060084
Molecular FormulaC6H11Na2O6P
Molecular Weight256.10 g/mol
Exact Mass256.01
IUPAC Namedisodium;3,4-dihydroxy-6-phosphonatohexan-2-one
SMILESCC(=O)C(O)C(O)CCP(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C6H13O6P.2Na/c1-4(7)6(9)5(8)2-3-13(10,11)12;;/h5-6,8-9H,2-3H2,1H3,(H2,10,11,12);;/q;2*+1/p-2
InChIKeyYZSFYEDKUKAEGH-UHFFFAOYSA-L
XLogP-8.39
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 5-8.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate
CID 135481610
[(2R,3S)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate
CID 10656380
[(2R,3S)-2,3-dihydroxy-4-oxo(1,2,3,4,5-13C5)pentyl] dihydrogen phosphate
CID 10822726
disodium;3,4,5-trihydroxy-5-phosphonatopentan-2-one
CID 141028194
tricalcium;1,1-dihydroxypropan-2-one;diphosphate
CID 159230543
3,4-dihydroxy-5-methoxypentan-2-one
CID 126497812
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxoheptyl] dihydrogen phosphate
CID 15942876
4,6-diamino-3,5-dihydroxyhexan-2-one
CID 134382190
(4S)-4-amino-3-hydroxyheptan-2-one
CID 58331979
disodium;[(2S,3R,4R,5S)-2,3,4,5-tetrahydroxyhexanoyl] phosphate
CID 154703741
disodium;[(2R,3S)-4-amino-2,3-dihydroxy-4-oxobutyl] phosphate
CID 59142123
(3R,4S)-6-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxyhexan-2-one
CID 16756247

Frequently Asked Questions

What is the IUPAC name of disodium;3,4-dihydroxy-6-phosphonatohexan-2-one?
The IUPAC name of disodium;3,4-dihydroxy-6-phosphonatohexan-2-one (CID 162060084) is disodium;3,4-dihydroxy-6-phosphonatohexan-2-one.
What is the SMILES notation for disodium;3,4-dihydroxy-6-phosphonatohexan-2-one?
The canonical SMILES for disodium;3,4-dihydroxy-6-phosphonatohexan-2-one is CC(=O)C(O)C(O)CCP(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;3,4-dihydroxy-6-phosphonatohexan-2-one?
The InChIKey is YZSFYEDKUKAEGH-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H13O6P.2Na/c1-4(7)6(9)5(8)2-3-13(10,11)12;;/h5-6,8-9H,2-3H2,1H3,(H2,10,11,12);;/q;2*+1/p-2.
What are the key properties of disodium;3,4-dihydroxy-6-phosphonatohexan-2-one?
disodium;3,4-dihydroxy-6-phosphonatohexan-2-one has a molecular weight of 256.10 g/mol, XLogP of -8.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3,4-dihydroxy-6-phosphonatohexan-2-one is sourced from PubChem (CID 162060084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).