[2,3,4-trihydroxy-5-(hydroxyamino)-5-oxopentyl] dihydrogen phosphate

C5H12NO9P — CID 3286786

IUPAC[2,3,4-trihydroxy-5-(hydroxyamino)-5-oxopentyl] dihydrogen phosphate
SMILESO=C(NO)C(O)C(O)C(O)COP(=O)(O)O
InChIInChI=1S/C5H12NO9P/c7-2(1-15-16(12,13)14)3(8)4(9)5(10)6-11/h2-4,7-9,11H,1H2,(H,6,10)(H2,12,13,14)
InChIKeyOHQFMJPEBPCIEQ-UHFFFAOYSA-N
MW261.12 g/mol
LogP-3.32
Rot. Bonds6

About [2,3,4-trihydroxy-5-(hydroxyamino)-5-oxopentyl] dihydrogen phosphate

[2,3,4-trihydroxy-5-(hydroxyamino)-5-oxopentyl] dihydrogen phosphate (PubChem CID 3286786) has the molecular formula C5H12NO9P and a molecular weight of 261.12 g/mol. Its IUPAC name is [2,3,4-trihydroxy-5-(hydroxyamino)-5-oxopentyl] dihydrogen phosphate.

Molecular Properties

Compound Name[2,3,4-trihydroxy-5-(hydroxyamino)-5-oxopentyl] dihydrogen phosphate
PubChem CID3286786
Molecular FormulaC5H12NO9P
Molecular Weight261.12 g/mol
Exact Mass261.02
IUPAC Name[2,3,4-trihydroxy-5-(hydroxyamino)-5-oxopentyl] dihydrogen phosphate
SMILESO=C(NO)C(O)C(O)C(O)COP(=O)(O)O
InChIInChI=1S/C5H12NO9P/c7-2(1-15-16(12,13)14)3(8)4(9)5(10)6-11/h2-4,7-9,11H,1H2,(H,6,10)(H2,12,13,14)
InChIKeyOHQFMJPEBPCIEQ-UHFFFAOYSA-N
XLogP-3.32
TPSA176.78 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.12
LogP ≤ 5-3.32
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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-phosphonooxypentanoic acid
CID 3283969
[(2R,3R,4S)-2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl] dihydrogen phosphate;hydrate
CID 138611496
GLUCONIC ACID 6-(DIHYDROGEN PHOSPHATE), BARIUM SALT
CID 126960458
[(2R,3R,4S)-2,3,4-trihydroxy-5-oxoheptyl] dihydrogen phosphate
CID 102452330
sodium;hydride;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] dihydrogen phosphate
CID 173404445
[(2R,3R,4R)-2,3,4,5,6-pentahydroxy-7-oxo-8-phosphonooxyoctyl] dihydrogen phosphate
CID 135053948
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxoheptyl] dihydrogen phosphate
CID 15942876
(6-fluoro-2,3,4,5-tetrahydroxy-6-oxohexyl) dihydrogen phosphate
CID 175056862
(3-hydroxy-2-oxopropyl) dihydrogen phosphate;(2,3,4-trihydroxy-5-oxo-6-phosphonooxyhexyl) dihydrogen phosphate
CID 135309142
[(2S,3S)-2,3-dihydroxy-4-oxo-5-phosphonooxypentyl] dihydrogen phosphate
CID 53481986
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-oxooctyl] dihydrogen phosphate
CID 132606689
(6-amino-2,3,4,5-tetrahydroxyhexyl) dihydrogen phosphate
CID 175109402

Frequently Asked Questions

What is the IUPAC name of [2,3,4-trihydroxy-5-(hydroxyamino)-5-oxopentyl] dihydrogen phosphate?
The IUPAC name of [2,3,4-trihydroxy-5-(hydroxyamino)-5-oxopentyl] dihydrogen phosphate (CID 3286786) is [2,3,4-trihydroxy-5-(hydroxyamino)-5-oxopentyl] dihydrogen phosphate.
What is the SMILES notation for [2,3,4-trihydroxy-5-(hydroxyamino)-5-oxopentyl] dihydrogen phosphate?
The canonical SMILES for [2,3,4-trihydroxy-5-(hydroxyamino)-5-oxopentyl] dihydrogen phosphate is O=C(NO)C(O)C(O)C(O)COP(=O)(O)O.
What is the InChIKey of [2,3,4-trihydroxy-5-(hydroxyamino)-5-oxopentyl] dihydrogen phosphate?
The InChIKey is OHQFMJPEBPCIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12NO9P/c7-2(1-15-16(12,13)14)3(8)4(9)5(10)6-11/h2-4,7-9,11H,1H2,(H,6,10)(H2,12,13,14).
What are the key properties of [2,3,4-trihydroxy-5-(hydroxyamino)-5-oxopentyl] dihydrogen phosphate?
[2,3,4-trihydroxy-5-(hydroxyamino)-5-oxopentyl] dihydrogen phosphate has a molecular weight of 261.12 g/mol, XLogP of -3.32, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4-trihydroxy-5-(hydroxyamino)-5-oxopentyl] dihydrogen phosphate is sourced from PubChem (CID 3286786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).