[(2R,3S,4R)-1,3,4-trihydroxy-6-oxohexan-2-yl] dihydrogen phosphate

C6H13O8P — CID 154176240

IUPAC[(2R,3S,4R)-1,3,4-trihydroxy-6-oxohexan-2-yl] dihydrogen phosphate
SMILESO=CC[C@@H](O)[C@H](O)[C@@H](CO)OP(=O)(O)O
InChIInChI=1S/C6H13O8P/c7-2-1-4(9)6(10)5(3-8)14-15(11,12)13/h2,4-6,8-10H,1,3H2,(H2,11,12,13)/t4-,5-,6+/m1/s1
InChIKeyOTRIHONNXOWWGO-PBXRRBTRSA-N
MW244.14 g/mol
LogP-2.23
Rot. Bonds7

About [(2R,3S,4R)-1,3,4-trihydroxy-6-oxohexan-2-yl] dihydrogen phosphate

[(2R,3S,4R)-1,3,4-trihydroxy-6-oxohexan-2-yl] dihydrogen phosphate (PubChem CID 154176240) has the molecular formula C6H13O8P and a molecular weight of 244.14 g/mol. Its IUPAC name is [(2R,3S,4R)-1,3,4-trihydroxy-6-oxohexan-2-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R)-1,3,4-trihydroxy-6-oxohexan-2-yl] dihydrogen phosphate
PubChem CID154176240
Molecular FormulaC6H13O8P
Molecular Weight244.14 g/mol
Exact Mass244.03
IUPAC Name[(2R,3S,4R)-1,3,4-trihydroxy-6-oxohexan-2-yl] dihydrogen phosphate
SMILESO=CC[C@@H](O)[C@H](O)[C@@H](CO)OP(=O)(O)O
InChIInChI=1S/C6H13O8P/c7-2-1-4(9)6(10)5(3-8)14-15(11,12)13/h2,4-6,8-10H,1,3H2,(H2,11,12,13)/t4-,5-,6+/m1/s1
InChIKeyOTRIHONNXOWWGO-PBXRRBTRSA-N
XLogP-2.23
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.14
LogP ≤ 5-2.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1,2,3-trihydroxy-5-oxopentyl) dihydrogen phosphate
CID 141060284
[(1S,2S)-1-[(1R)-1,2-dihydroxyethyl]-4-oxo-2-phosphonooxybutyl] dihydrogen phosphate
CID 21124437
(3R,4S,5S)-3,4,5,6-tetrahydroxyhexanal
CID 10352022
aminophosphonic acid;3,4,5-trihydroxypentanal
CID 174567832
[(2S,3S)-1,2,3,4-tetrahydroxybutyl] dihydrogen phosphate
CID 174690101
(3S,4S)-3,4,5-trihydroxypentanal
CID 6994526
(3S,4R)-3,4,5-trihydroxypentanal;3,4,5-trihydroxypentanal
CID 155345176
[(2R,3S,4S,5R)-4,5,6-trihydroxy-1-oxo-2-phosphonooxyhexan-3-yl] dihydrogen phosphate
CID 21155772
[(2R,3R,4R)-4,5-dihydroxy-1-oxo-2-phosphonooxypentan-3-yl] dihydrogen phosphate
CID 20845992
(3R,4R)-3,4-dihydroxyhexanedial
CID 130673483
[(2R,3S,4R)-2,3,4-trihydroxy-6-oxohexyl] phosphate
CID 46878412
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dihydrogen phosphate
CID 160529298

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-1,3,4-trihydroxy-6-oxohexan-2-yl] dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R)-1,3,4-trihydroxy-6-oxohexan-2-yl] dihydrogen phosphate (CID 154176240) is [(2R,3S,4R)-1,3,4-trihydroxy-6-oxohexan-2-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R)-1,3,4-trihydroxy-6-oxohexan-2-yl] dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R)-1,3,4-trihydroxy-6-oxohexan-2-yl] dihydrogen phosphate is O=CC[C@@H](O)[C@H](O)[C@@H](CO)OP(=O)(O)O.
What is the InChIKey of [(2R,3S,4R)-1,3,4-trihydroxy-6-oxohexan-2-yl] dihydrogen phosphate?
The InChIKey is OTRIHONNXOWWGO-PBXRRBTRSA-N. The full InChI is InChI=1S/C6H13O8P/c7-2-1-4(9)6(10)5(3-8)14-15(11,12)13/h2,4-6,8-10H,1,3H2,(H2,11,12,13)/t4-,5-,6+/m1/s1.
What are the key properties of [(2R,3S,4R)-1,3,4-trihydroxy-6-oxohexan-2-yl] dihydrogen phosphate?
[(2R,3S,4R)-1,3,4-trihydroxy-6-oxohexan-2-yl] dihydrogen phosphate has a molecular weight of 244.14 g/mol, XLogP of -2.23, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-1,3,4-trihydroxy-6-oxohexan-2-yl] dihydrogen phosphate is sourced from PubChem (CID 154176240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).