[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-3-yl]phosphonic acid

C6H13O9P — CID 174492611

IUPAC[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-3-yl]phosphonic acid
SMILESO=C[C@H](O)[C@@](O)([C@H](O)[C@H](O)CO)P(=O)(O)O
InChIInChI=1S/C6H13O9P/c7-1-3(9)5(11)6(12,4(10)2-8)16(13,14)15/h2-5,7,9-12H,1H2,(H2,13,14,15)/t3-,4+,5-,6+/m1/s1
InChIKeyPJKJQHWURSCYJV-MOJAZDJTSA-N
MW260.13 g/mol
LogP-3.87
Rot. Bonds6

About [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-3-yl]phosphonic acid

[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-3-yl]phosphonic acid (PubChem CID 174492611) has the molecular formula C6H13O9P and a molecular weight of 260.13 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-3-yl]phosphonic acid.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-3-yl]phosphonic acid
PubChem CID174492611
Molecular FormulaC6H13O9P
Molecular Weight260.13 g/mol
Exact Mass260.03
IUPAC Name[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-3-yl]phosphonic acid
SMILESO=C[C@H](O)[C@@](O)([C@H](O)[C@H](O)CO)P(=O)(O)O
InChIInChI=1S/C6H13O9P/c7-1-3(9)5(11)6(12,4(10)2-8)16(13,14)15/h2-5,7,9-12H,1H2,(H2,13,14,15)/t3-,4+,5-,6+/m1/s1
InChIKeyPJKJQHWURSCYJV-MOJAZDJTSA-N
XLogP-3.87
TPSA175.75 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.13
LogP ≤ 5-3.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-3-yl]phosphonic acid with MolForge

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Related Compounds

(2R,3S,4S,5R)-3-azido-2,3,4,5,6-pentahydroxyhexanal
CID 152765716
(2R,3R,4R)-2,3,4,5-tetrahydroxy-2-methylpentanal
CID 18341048
3-(cyclobuten-1-yl)-2,3,4,5,6-pentahydroxyhexanal
CID 175327133
(2S,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexanal;phosphoric acid
CID 159752699
(2S,3R,4R)-2-acetyl-2,3,4,5-tetrahydroxypentanal
CID 20638965
2-hydroxy-3-oxo-2-(1,2,3-trihydroxypropyl)butanedial
CID 174939298
(2S,3R)-2,3,4-trihydroxy(113C)butanal
CID 131883807
phosphonomethylphosphonic acid;2,3,4,5-tetrahydroxypentanal
CID 174934677
(3R)-3-amino-2,3,4,5-tetrahydroxypentanal
CID 175181996
aminophosphonic acid;3,4,5-trihydroxypentanal
CID 174567832
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-3-[(3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]hexanal
CID 155657558
[(2R,3R,4R)-4,5-dihydroxy-1-oxo-2-phosphonooxypentan-3-yl] dihydrogen phosphate
CID 20845992

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-3-yl]phosphonic acid?
The IUPAC name of [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-3-yl]phosphonic acid (CID 174492611) is [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-3-yl]phosphonic acid.
What is the SMILES notation for [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-3-yl]phosphonic acid?
The canonical SMILES for [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-3-yl]phosphonic acid is O=C[C@H](O)[C@@](O)([C@H](O)[C@H](O)CO)P(=O)(O)O.
What is the InChIKey of [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-3-yl]phosphonic acid?
The InChIKey is PJKJQHWURSCYJV-MOJAZDJTSA-N. The full InChI is InChI=1S/C6H13O9P/c7-1-3(9)5(11)6(12,4(10)2-8)16(13,14)15/h2-5,7,9-12H,1H2,(H2,13,14,15)/t3-,4+,5-,6+/m1/s1.
What are the key properties of [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-3-yl]phosphonic acid?
[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-3-yl]phosphonic acid has a molecular weight of 260.13 g/mol, XLogP of -3.87, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-3-yl]phosphonic acid is sourced from PubChem (CID 174492611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).