2,3,4,5,6-pentahydroxyhexanoic acid;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate

C12H25O16P — CID 175010612

IUPAC2,3,4,5,6-pentahydroxyhexanoic acid;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
SMILESO=C(O)C(O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)COP(=O)(O)O
InChIInChI=1S/C6H13O9P.C6H12O7/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;7-1-2(8)3(9)4(10)5(11)6(12)13/h1,3-6,8-11H,2H2,(H2,12,13,14);2-5,7-11H,1H2,(H,12,13)
InChIKeyCMFMFAADUVXOHO-UHFFFAOYSA-N
MW456.29 g/mol
LogP-6.75
Rot. Bonds12

About 2,3,4,5,6-pentahydroxyhexanoic acid;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate

2,3,4,5,6-pentahydroxyhexanoic acid;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate (PubChem CID 175010612) has the molecular formula C12H25O16P and a molecular weight of 456.29 g/mol. Its IUPAC name is 2,3,4,5,6-pentahydroxyhexanoic acid;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate.

Molecular Properties

Compound Name2,3,4,5,6-pentahydroxyhexanoic acid;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
PubChem CID175010612
Molecular FormulaC12H25O16P
Molecular Weight456.29 g/mol
Exact Mass456.09
IUPAC Name2,3,4,5,6-pentahydroxyhexanoic acid;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
SMILESO=C(O)C(O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)COP(=O)(O)O
InChIInChI=1S/C6H13O9P.C6H12O7/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;7-1-2(8)3(9)4(10)5(11)6(12)13/h1,3-6,8-11H,2H2,(H2,12,13,14);2-5,7-11H,1H2,(H,12,13)
InChIKeyCMFMFAADUVXOHO-UHFFFAOYSA-N
XLogP-6.75
TPSA303.20 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500456.29
LogP ≤ 5-6.75
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,5,6-pentahydroxyhexanal;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
CID 170312997
[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] dihydrogen phosphate
CID 87521417
(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid
CID 87378540
GLUCONIC ACID 6-(DIHYDROGEN PHOSPHATE), BARIUM SALT
CID 126960458
CID 89401296
CID 89401296
bis((2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal);(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoic acid;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 158898171
CID 131881916
CID 131881916
CID 156594754
CID 156594754
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid;[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] acetate
CID 88706465
2,3-dihydroxybutanedioic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 161465401
2,3,4-trihydroxy-5-phosphonooxypentanoic acid
CID 3283969
[(2R,3R,4R)-2,3,4-trihydroxy-5-oxo(513C)pentyl] dihydrogen phosphate
CID 14029335

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentahydroxyhexanoic acid;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate?
The IUPAC name of 2,3,4,5,6-pentahydroxyhexanoic acid;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate (CID 175010612) is 2,3,4,5,6-pentahydroxyhexanoic acid;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate.
What is the SMILES notation for 2,3,4,5,6-pentahydroxyhexanoic acid;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate?
The canonical SMILES for 2,3,4,5,6-pentahydroxyhexanoic acid;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate is O=C(O)C(O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)C(O)COP(=O)(O)O.
What is the InChIKey of 2,3,4,5,6-pentahydroxyhexanoic acid;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate?
The InChIKey is CMFMFAADUVXOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O9P.C6H12O7/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14;7-1-2(8)3(9)4(10)5(11)6(12)13/h1,3-6,8-11H,2H2,(H2,12,13,14);2-5,7-11H,1H2,(H,12,13).
What are the key properties of 2,3,4,5,6-pentahydroxyhexanoic acid;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate?
2,3,4,5,6-pentahydroxyhexanoic acid;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate has a molecular weight of 456.29 g/mol, XLogP of -6.75, 12 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentahydroxyhexanoic acid;(2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate is sourced from PubChem (CID 175010612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).