disodium;3,4,5-trihydroxy-5-phosphonatopentan-2-one

C5H9Na2O7P — CID 141028194

IUPACdisodium;3,4,5-trihydroxy-5-phosphonatopentan-2-one
SMILESCC(=O)C(O)C(O)C(O)P(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C5H11O7P.2Na/c1-2(6)3(7)4(8)5(9)13(10,11)12;;/h3-5,7-9H,1H3,(H2,10,11,12);;/q;2*+1/p-2
InChIKeySLPMGHULPIYPQQ-UHFFFAOYSA-L
MW258.07 g/mol
LogP-9.46
Rot. Bonds4

About disodium;3,4,5-trihydroxy-5-phosphonatopentan-2-one

disodium;3,4,5-trihydroxy-5-phosphonatopentan-2-one (PubChem CID 141028194) has the molecular formula C5H9Na2O7P and a molecular weight of 258.07 g/mol. Its IUPAC name is disodium;3,4,5-trihydroxy-5-phosphonatopentan-2-one.

Molecular Properties

Compound Namedisodium;3,4,5-trihydroxy-5-phosphonatopentan-2-one
PubChem CID141028194
Molecular FormulaC5H9Na2O7P
Molecular Weight258.07 g/mol
Exact Mass257.99
IUPAC Namedisodium;3,4,5-trihydroxy-5-phosphonatopentan-2-one
SMILESCC(=O)C(O)C(O)C(O)P(=O)([O-])[O-].[Na+].[Na+]
InChIInChI=1S/C5H11O7P.2Na/c1-2(6)3(7)4(8)5(9)13(10,11)12;;/h3-5,7-9H,1H3,(H2,10,11,12);;/q;2*+1/p-2
InChIKeySLPMGHULPIYPQQ-UHFFFAOYSA-L
XLogP-9.46
TPSA140.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.07
LogP ≤ 5-9.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tricalcium;1,1-dihydroxypropan-2-one;diphosphate
CID 159230543
disodium;3,4-dihydroxy-6-phosphonatohexan-2-one
CID 162060084
(3R,4R,5S,6R)-3,4,5,6-tetrahydroxyheptan-2-one
CID 21126247
(3S,4R,5R,6S)-3,4,5,6-tetrahydroxyheptan-2-one
CID 89239779
trisodium;propan-2-ol;phosphate
CID 174993570
diazanium;bis((2R,3S,4S,5S)-2,3,4,5,6-pentahydroxy-6-oxohexanoate);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxoheptanoic acid
CID 159377313
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxoheptyl] dihydrogen phosphate
CID 15942876
(3S,4R,5S,6S)-3,4,5,6,7-pentahydroxyheptan-2-one
CID 122415477
(2R,3S,4S,5S)-2,3,4,5-tetrahydroxy-N-methyl-6-oxoheptanamide
CID 59866873
bis(1,1-dihydroxypropan-2-one);phosphoric acid
CID 87667441
dipotassium;1-phosphonatoethanol
CID 22352114
disodium;dihydrogen phosphate;acetate
CID 86638819

Frequently Asked Questions

What is the IUPAC name of disodium;3,4,5-trihydroxy-5-phosphonatopentan-2-one?
The IUPAC name of disodium;3,4,5-trihydroxy-5-phosphonatopentan-2-one (CID 141028194) is disodium;3,4,5-trihydroxy-5-phosphonatopentan-2-one.
What is the SMILES notation for disodium;3,4,5-trihydroxy-5-phosphonatopentan-2-one?
The canonical SMILES for disodium;3,4,5-trihydroxy-5-phosphonatopentan-2-one is CC(=O)C(O)C(O)C(O)P(=O)([O-])[O-].[Na+].[Na+].
What is the InChIKey of disodium;3,4,5-trihydroxy-5-phosphonatopentan-2-one?
The InChIKey is SLPMGHULPIYPQQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C5H11O7P.2Na/c1-2(6)3(7)4(8)5(9)13(10,11)12;;/h3-5,7-9H,1H3,(H2,10,11,12);;/q;2*+1/p-2.
What are the key properties of disodium;3,4,5-trihydroxy-5-phosphonatopentan-2-one?
disodium;3,4,5-trihydroxy-5-phosphonatopentan-2-one has a molecular weight of 258.07 g/mol, XLogP of -9.46, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3,4,5-trihydroxy-5-phosphonatopentan-2-one is sourced from PubChem (CID 141028194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).