[4-[formyl(hydroxy)amino]-2-hydroxy-2-(hydroxymethyl)-3-oxobutyl]phosphonic acid

C6H12NO8P — CID 22644547

IUPAC[4-[formyl(hydroxy)amino]-2-hydroxy-2-(hydroxymethyl)-3-oxobutyl]phosphonic acid
SMILESO=CN(O)CC(=O)C(O)(CO)CP(=O)(O)O
InChIInChI=1S/C6H12NO8P/c8-2-6(11,3-16(13,14)15)5(10)1-7(12)4-9/h4,8,11-12H,1-3H2,(H2,13,14,15)
InChIKeyIMLIXBLSZVLVQW-UHFFFAOYSA-N
MW257.13 g/mol
LogP-2.70
Rot. Bonds7

About [4-[formyl(hydroxy)amino]-2-hydroxy-2-(hydroxymethyl)-3-oxobutyl]phosphonic acid

[4-[formyl(hydroxy)amino]-2-hydroxy-2-(hydroxymethyl)-3-oxobutyl]phosphonic acid (PubChem CID 22644547) has the molecular formula C6H12NO8P and a molecular weight of 257.13 g/mol. Its IUPAC name is [4-[formyl(hydroxy)amino]-2-hydroxy-2-(hydroxymethyl)-3-oxobutyl]phosphonic acid.

Molecular Properties

Compound Name[4-[formyl(hydroxy)amino]-2-hydroxy-2-(hydroxymethyl)-3-oxobutyl]phosphonic acid
PubChem CID22644547
Molecular FormulaC6H12NO8P
Molecular Weight257.13 g/mol
Exact Mass257.03
IUPAC Name[4-[formyl(hydroxy)amino]-2-hydroxy-2-(hydroxymethyl)-3-oxobutyl]phosphonic acid
SMILESO=CN(O)CC(=O)C(O)(CO)CP(=O)(O)O
InChIInChI=1S/C6H12NO8P/c8-2-6(11,3-16(13,14)15)5(10)1-7(12)4-9/h4,8,11-12H,1-3H2,(H2,13,14,15)
InChIKeyIMLIXBLSZVLVQW-UHFFFAOYSA-N
XLogP-2.70
TPSA155.60 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 5-2.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[formyl(hydroxy)amino]-2-hydroxy-2-(hydroxymethyl)-3-oxobutyl]phosphonic acid?
The IUPAC name of [4-[formyl(hydroxy)amino]-2-hydroxy-2-(hydroxymethyl)-3-oxobutyl]phosphonic acid (CID 22644547) is [4-[formyl(hydroxy)amino]-2-hydroxy-2-(hydroxymethyl)-3-oxobutyl]phosphonic acid.
What is the SMILES notation for [4-[formyl(hydroxy)amino]-2-hydroxy-2-(hydroxymethyl)-3-oxobutyl]phosphonic acid?
The canonical SMILES for [4-[formyl(hydroxy)amino]-2-hydroxy-2-(hydroxymethyl)-3-oxobutyl]phosphonic acid is O=CN(O)CC(=O)C(O)(CO)CP(=O)(O)O.
What is the InChIKey of [4-[formyl(hydroxy)amino]-2-hydroxy-2-(hydroxymethyl)-3-oxobutyl]phosphonic acid?
The InChIKey is IMLIXBLSZVLVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12NO8P/c8-2-6(11,3-16(13,14)15)5(10)1-7(12)4-9/h4,8,11-12H,1-3H2,(H2,13,14,15).
What are the key properties of [4-[formyl(hydroxy)amino]-2-hydroxy-2-(hydroxymethyl)-3-oxobutyl]phosphonic acid?
[4-[formyl(hydroxy)amino]-2-hydroxy-2-(hydroxymethyl)-3-oxobutyl]phosphonic acid has a molecular weight of 257.13 g/mol, XLogP of -2.70, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[formyl(hydroxy)amino]-2-hydroxy-2-(hydroxymethyl)-3-oxobutyl]phosphonic acid is sourced from PubChem (CID 22644547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).