(4,5,6-trihydroxy-2,3-dioxoheptyl) dihydrogen phosphate

C7H13O9P — CID 91581706

IUPAC(4,5,6-trihydroxy-2,3-dioxoheptyl) dihydrogen phosphate
SMILESCC(O)C(O)C(O)C(=O)C(=O)COP(=O)(O)O
InChIInChI=1S/C7H13O9P/c1-3(8)5(10)7(12)6(11)4(9)2-16-17(13,14)15/h3,5,7-8,10,12H,2H2,1H3,(H2,13,14,15)
InChIKeyLWBFAZAECIEHIY-UHFFFAOYSA-N
MW272.15 g/mol
LogP-2.66
Rot. Bonds7

About (4,5,6-trihydroxy-2,3-dioxoheptyl) dihydrogen phosphate

(4,5,6-trihydroxy-2,3-dioxoheptyl) dihydrogen phosphate (PubChem CID 91581706) has the molecular formula C7H13O9P and a molecular weight of 272.15 g/mol. Its IUPAC name is (4,5,6-trihydroxy-2,3-dioxoheptyl) dihydrogen phosphate.

Molecular Properties

Compound Name(4,5,6-trihydroxy-2,3-dioxoheptyl) dihydrogen phosphate
PubChem CID91581706
Molecular FormulaC7H13O9P
Molecular Weight272.15 g/mol
Exact Mass272.03
IUPAC Name(4,5,6-trihydroxy-2,3-dioxoheptyl) dihydrogen phosphate
SMILESCC(O)C(O)C(O)C(=O)C(=O)COP(=O)(O)O
InChIInChI=1S/C7H13O9P/c1-3(8)5(10)7(12)6(11)4(9)2-16-17(13,14)15/h3,5,7-8,10,12H,2H2,1H3,(H2,13,14,15)
InChIKeyLWBFAZAECIEHIY-UHFFFAOYSA-N
XLogP-2.66
TPSA161.59 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.15
LogP ≤ 5-2.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(4R,5S)-5-amino-4,6,7-trihydroxy-2,3-dioxooctyl] dihydrogen phosphate
CID 91551550
(3,4,5-trihydroxy-2-sulfanylidenehexyl) dihydrogen phosphate
CID 138504850
(2S)-2-hydroxypropanal;[(3R,4R,5S)-3,4,5-trihydroxy-2-oxohexyl] dihydrogen phosphate
CID 157152928
[(3R,4R,5R)-3,4,5-trihydroxy-2-oxohexyl] phosphate
CID 25245598
[(3R,4S)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate
CID 14844446
[(3S,4R)-3,4-dihydroxy-2-oxohexyl] dihydrogen phosphate
CID 14844445
barium(2+);bis(2-oxo-3-phosphonooxypropanoate)
CID 131698865
2-phosphonooxyacetate
CID 20849060
[(3R)-3-hydroxy-2,4-dioxobutyl] dihydrogen phosphate
CID 56927755
[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate;hydrate
CID 138611496
[(2S,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate
CID 53481986
[(2R,3R,4R)-2,3,4,5,6-pentahydroxy-7-oxo-8-phosphonooxyoctyl] dihydrogen phosphate
CID 135053948

Frequently Asked Questions

What is the IUPAC name of (4,5,6-trihydroxy-2,3-dioxoheptyl) dihydrogen phosphate?
The IUPAC name of (4,5,6-trihydroxy-2,3-dioxoheptyl) dihydrogen phosphate (CID 91581706) is (4,5,6-trihydroxy-2,3-dioxoheptyl) dihydrogen phosphate.
What is the SMILES notation for (4,5,6-trihydroxy-2,3-dioxoheptyl) dihydrogen phosphate?
The canonical SMILES for (4,5,6-trihydroxy-2,3-dioxoheptyl) dihydrogen phosphate is CC(O)C(O)C(O)C(=O)C(=O)COP(=O)(O)O.
What is the InChIKey of (4,5,6-trihydroxy-2,3-dioxoheptyl) dihydrogen phosphate?
The InChIKey is LWBFAZAECIEHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O9P/c1-3(8)5(10)7(12)6(11)4(9)2-16-17(13,14)15/h3,5,7-8,10,12H,2H2,1H3,(H2,13,14,15).
What are the key properties of (4,5,6-trihydroxy-2,3-dioxoheptyl) dihydrogen phosphate?
(4,5,6-trihydroxy-2,3-dioxoheptyl) dihydrogen phosphate has a molecular weight of 272.15 g/mol, XLogP of -2.66, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5,6-trihydroxy-2,3-dioxoheptyl) dihydrogen phosphate is sourced from PubChem (CID 91581706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).