[(2R,3R)-3-acetyloxy-4-(hydroxyamino)-4-oxo-1-phosphonooxybutan-2-yl] acetate

C8H14NO10P — CID 11174492

IUPAC[(2R,3R)-3-acetyloxy-4-(hydroxyamino)-4-oxo-1-phosphonooxybutan-2-yl] acetate
SMILESCC(=O)O[C@H](COP(=O)(O)O)[C@@H](OC(C)=O)C(=O)NO
InChIInChI=1S/C8H14NO10P/c1-4(10)18-6(3-17-20(14,15)16)7(8(12)9-13)19-5(2)11/h6-7,13H,3H2,1-2H3,(H,9,12)(H2,14,15,16)/t6-,7-/m1/s1
InChIKeyKQWSEXYWBMLBQI-RNFRBKRXSA-N
MW315.17 g/mol
LogP-1.54
Rot. Bonds7

About [(2R,3R)-3-acetyloxy-4-(hydroxyamino)-4-oxo-1-phosphonooxybutan-2-yl] acetate

[(2R,3R)-3-acetyloxy-4-(hydroxyamino)-4-oxo-1-phosphonooxybutan-2-yl] acetate (PubChem CID 11174492) has the molecular formula C8H14NO10P and a molecular weight of 315.17 g/mol. Its IUPAC name is [(2R,3R)-3-acetyloxy-4-(hydroxyamino)-4-oxo-1-phosphonooxybutan-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3R)-3-acetyloxy-4-(hydroxyamino)-4-oxo-1-phosphonooxybutan-2-yl] acetate
PubChem CID11174492
Molecular FormulaC8H14NO10P
Molecular Weight315.17 g/mol
Exact Mass315.04
IUPAC Name[(2R,3R)-3-acetyloxy-4-(hydroxyamino)-4-oxo-1-phosphonooxybutan-2-yl] acetate
SMILESCC(=O)O[C@H](COP(=O)(O)O)[C@@H](OC(C)=O)C(=O)NO
InChIInChI=1S/C8H14NO10P/c1-4(10)18-6(3-17-20(14,15)16)7(8(12)9-13)19-5(2)11/h6-7,13H,3H2,1-2H3,(H,9,12)(H2,14,15,16)/t6-,7-/m1/s1
InChIKeyKQWSEXYWBMLBQI-RNFRBKRXSA-N
XLogP-1.54
TPSA168.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 5-1.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

[2,3,4-trihydroxy-5-(hydroxyamino)-5-oxopentyl] dihydrogen phosphate
CID 3286786
[2,5-diacetyloxy-1,6-bis(methylamino)-1,6-dioxohexan-3-yl] acetate
CID 4863600
2,3,4-triacetyloxybutanoic acid
CID 77215762
[(2S)-2-(methylamino)-3-oxobutyl] dihydrogen phosphate
CID 70685115
[(2S)-2-amino-3-(methylamino)-3-oxopropyl] dihydrogen phosphate
CID 14102760
[(2R,3S)-2,3-dihydroxy-4-oxo(1,2,3,4,5-13C5)pentyl] dihydrogen phosphate
CID 10822726
[(2S,3R)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate
CID 135481610
1-[2-acetyloxypropoxy(hydroxy)phosphoryl]oxypropan-2-yl acetate
CID 21023155
[(2R,3S)-2,3-dihydroxy-4-oxo(1,2,3-13C3)pentyl] dihydrogen phosphate
CID 10656380
[(2S,3S,4R)-2,3,4-tris(2-methylpropanoyloxy)-5-phosphonooxypentyl] 2-methylpropanoate
CID 162392870
[3-(hydroxyamino)-3-oxopropyl] dihydrogen phosphate
CID 134148141
[(2R,4R)-2,4-diacetyloxy-1,5-bis(methylamino)-1,5-dioxopentan-3-yl] acetate
CID 102499783

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-3-acetyloxy-4-(hydroxyamino)-4-oxo-1-phosphonooxybutan-2-yl] acetate?
The IUPAC name of [(2R,3R)-3-acetyloxy-4-(hydroxyamino)-4-oxo-1-phosphonooxybutan-2-yl] acetate (CID 11174492) is [(2R,3R)-3-acetyloxy-4-(hydroxyamino)-4-oxo-1-phosphonooxybutan-2-yl] acetate.
What is the SMILES notation for [(2R,3R)-3-acetyloxy-4-(hydroxyamino)-4-oxo-1-phosphonooxybutan-2-yl] acetate?
The canonical SMILES for [(2R,3R)-3-acetyloxy-4-(hydroxyamino)-4-oxo-1-phosphonooxybutan-2-yl] acetate is CC(=O)O[C@H](COP(=O)(O)O)[C@@H](OC(C)=O)C(=O)NO.
What is the InChIKey of [(2R,3R)-3-acetyloxy-4-(hydroxyamino)-4-oxo-1-phosphonooxybutan-2-yl] acetate?
The InChIKey is KQWSEXYWBMLBQI-RNFRBKRXSA-N. The full InChI is InChI=1S/C8H14NO10P/c1-4(10)18-6(3-17-20(14,15)16)7(8(12)9-13)19-5(2)11/h6-7,13H,3H2,1-2H3,(H,9,12)(H2,14,15,16)/t6-,7-/m1/s1.
What are the key properties of [(2R,3R)-3-acetyloxy-4-(hydroxyamino)-4-oxo-1-phosphonooxybutan-2-yl] acetate?
[(2R,3R)-3-acetyloxy-4-(hydroxyamino)-4-oxo-1-phosphonooxybutan-2-yl] acetate has a molecular weight of 315.17 g/mol, XLogP of -1.54, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-3-acetyloxy-4-(hydroxyamino)-4-oxo-1-phosphonooxybutan-2-yl] acetate is sourced from PubChem (CID 11174492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).