[(2S,3S,5R)-1,2,3,5-tetrahydroxy-6-oxohexyl]phosphonic acid

C6H13O8P — CID 174388797

IUPAC[(2S,3S,5R)-1,2,3,5-tetrahydroxy-6-oxohexyl]phosphonic acid
SMILESO=C[C@H](O)C[C@H](O)[C@H](O)C(O)P(=O)(O)O
InChIInChI=1S/C6H13O8P/c7-2-3(8)1-4(9)5(10)6(11)15(12,13)14/h2-6,8-11H,1H2,(H2,12,13,14)/t3-,4+,5+,6?/m1/s1
InChIKeySCYCZRBFIUSNAJ-OEXCPVAWSA-N
MW244.14 g/mol
LogP-2.85
Rot. Bonds6

About [(2S,3S,5R)-1,2,3,5-tetrahydroxy-6-oxohexyl]phosphonic acid

[(2S,3S,5R)-1,2,3,5-tetrahydroxy-6-oxohexyl]phosphonic acid (PubChem CID 174388797) has the molecular formula C6H13O8P and a molecular weight of 244.14 g/mol. Its IUPAC name is [(2S,3S,5R)-1,2,3,5-tetrahydroxy-6-oxohexyl]phosphonic acid.

Molecular Properties

Compound Name[(2S,3S,5R)-1,2,3,5-tetrahydroxy-6-oxohexyl]phosphonic acid
PubChem CID174388797
Molecular FormulaC6H13O8P
Molecular Weight244.14 g/mol
Exact Mass244.03
IUPAC Name[(2S,3S,5R)-1,2,3,5-tetrahydroxy-6-oxohexyl]phosphonic acid
SMILESO=C[C@H](O)C[C@H](O)[C@H](O)C(O)P(=O)(O)O
InChIInChI=1S/C6H13O8P/c7-2-3(8)1-4(9)5(10)6(11)15(12,13)14/h2-6,8-11H,1H2,(H2,12,13,14)/t3-,4+,5+,6?/m1/s1
InChIKeySCYCZRBFIUSNAJ-OEXCPVAWSA-N
XLogP-2.85
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.14
LogP ≤ 5-2.85
H-Bond Donors ≤ 56
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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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-1,2,3,5-tetrahydroxy-6-oxohexyl]phosphonic acid?
The IUPAC name of [(2S,3S,5R)-1,2,3,5-tetrahydroxy-6-oxohexyl]phosphonic acid (CID 174388797) is [(2S,3S,5R)-1,2,3,5-tetrahydroxy-6-oxohexyl]phosphonic acid.
What is the SMILES notation for [(2S,3S,5R)-1,2,3,5-tetrahydroxy-6-oxohexyl]phosphonic acid?
The canonical SMILES for [(2S,3S,5R)-1,2,3,5-tetrahydroxy-6-oxohexyl]phosphonic acid is O=C[C@H](O)C[C@H](O)[C@H](O)C(O)P(=O)(O)O.
What is the InChIKey of [(2S,3S,5R)-1,2,3,5-tetrahydroxy-6-oxohexyl]phosphonic acid?
The InChIKey is SCYCZRBFIUSNAJ-OEXCPVAWSA-N. The full InChI is InChI=1S/C6H13O8P/c7-2-3(8)1-4(9)5(10)6(11)15(12,13)14/h2-6,8-11H,1H2,(H2,12,13,14)/t3-,4+,5+,6?/m1/s1.
What are the key properties of [(2S,3S,5R)-1,2,3,5-tetrahydroxy-6-oxohexyl]phosphonic acid?
[(2S,3S,5R)-1,2,3,5-tetrahydroxy-6-oxohexyl]phosphonic acid has a molecular weight of 244.14 g/mol, XLogP of -2.85, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-1,2,3,5-tetrahydroxy-6-oxohexyl]phosphonic acid is sourced from PubChem (CID 174388797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).