[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-methoxyethoxy)oxan-3-yl]oxy-methylphosphinic acid

C12H24NO9P — CID 169069392

IUPAC[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-methoxyethoxy)oxan-3-yl]oxy-methylphosphinic acid
SMILESCOCCOC1OC(CO)C(OP(C)(=O)O)C(O)C1NC(C)=O
InChIInChI=1S/C12H24NO9P/c1-7(15)13-9-10(16)11(22-23(3,17)18)8(6-14)21-12(9)20-5-4-19-2/h8-12,14,16H,4-6H2,1-3H3,(H,13,15)(H,17,18)
InChIKeyBLJIERATPMVHES-UHFFFAOYSA-N
MW357.30 g/mol
LogP-1.57
Rot. Bonds8

About [5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-methoxyethoxy)oxan-3-yl]oxy-methylphosphinic acid

[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-methoxyethoxy)oxan-3-yl]oxy-methylphosphinic acid (PubChem CID 169069392) has the molecular formula C12H24NO9P and a molecular weight of 357.30 g/mol. Its IUPAC name is [5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-methoxyethoxy)oxan-3-yl]oxy-methylphosphinic acid.

Molecular Properties

Compound Name[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-methoxyethoxy)oxan-3-yl]oxy-methylphosphinic acid
PubChem CID169069392
Molecular FormulaC12H24NO9P
Molecular Weight357.30 g/mol
Exact Mass357.12
IUPAC Name[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-methoxyethoxy)oxan-3-yl]oxy-methylphosphinic acid
SMILESCOCCOC1OC(CO)C(OP(C)(=O)O)C(O)C1NC(C)=O
InChIInChI=1S/C12H24NO9P/c1-7(15)13-9-10(16)11(22-23(3,17)18)8(6-14)21-12(9)20-5-4-19-2/h8-12,14,16H,4-6H2,1-3H3,(H,13,15)(H,17,18)
InChIKeyBLJIERATPMVHES-UHFFFAOYSA-N
XLogP-1.57
TPSA143.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.30
LogP ≤ 5-1.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethoxy]oxan-3-yl]oxyethoxy-propan-2-ylphosphinic acid
CID 153447669
N-[(3R,4R,5S,6R)-2-(2-ethoxyethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 174993947
N-[(2S,3R,4R,5S,6R)-4-hydroxy-2-[2-(2-hydroxyethoxy)ethoxy]-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 11113454
[(2S,3R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [(2R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate
CID 170518359
N-[(2R,3S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-propoxyoxan-3-yl]acetamide
CID 118054664
[(2R,3R,4R,5S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] dihydrogen phosphate
CID 126749105
5-[3-acetamido-4,5-dihydroxy-6-(methoxymethyl)oxan-2-yl]oxypentoxy-methylphosphinic acid
CID 169069416
N-[(2S,3R,4R,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-prop-2-enoxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 10574283
N-[(2R,3S,5S)-4-hydroxy-6-(hydroxymethyl)-2-prop-2-enoxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 89290999
N-[(2S,3S,4R,5S,6R)-2-(2-aminoethoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 68989394
N-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(3-oxobutoxy)oxan-3-yl]acetamide
CID 170539960
N-[(2R,4R,5S)-4-hydroxy-6-(hydroxymethyl)-2-methoxy-5-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]acetamide
CID 84973162

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-methoxyethoxy)oxan-3-yl]oxy-methylphosphinic acid?
The IUPAC name of [5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-methoxyethoxy)oxan-3-yl]oxy-methylphosphinic acid (CID 169069392) is [5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-methoxyethoxy)oxan-3-yl]oxy-methylphosphinic acid.
What is the SMILES notation for [5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-methoxyethoxy)oxan-3-yl]oxy-methylphosphinic acid?
The canonical SMILES for [5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-methoxyethoxy)oxan-3-yl]oxy-methylphosphinic acid is COCCOC1OC(CO)C(OP(C)(=O)O)C(O)C1NC(C)=O.
What is the InChIKey of [5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-methoxyethoxy)oxan-3-yl]oxy-methylphosphinic acid?
The InChIKey is BLJIERATPMVHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24NO9P/c1-7(15)13-9-10(16)11(22-23(3,17)18)8(6-14)21-12(9)20-5-4-19-2/h8-12,14,16H,4-6H2,1-3H3,(H,13,15)(H,17,18).
What are the key properties of [5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-methoxyethoxy)oxan-3-yl]oxy-methylphosphinic acid?
[5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-methoxyethoxy)oxan-3-yl]oxy-methylphosphinic acid has a molecular weight of 357.30 g/mol, XLogP of -1.57, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetamido-4-hydroxy-2-(hydroxymethyl)-6-(2-methoxyethoxy)oxan-3-yl]oxy-methylphosphinic acid is sourced from PubChem (CID 169069392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).