1-azido-3,4,5-trihydroxyhexan-2-one

C6H11N3O4 — CID 54515836

IUPAC1-azido-3,4,5-trihydroxyhexan-2-one
SMILESCC(O)C(O)C(O)C(=O)CN=[N+]=[N-]
InChIInChI=1S/C6H11N3O4/c1-3(10)5(12)6(13)4(11)2-8-9-7/h3,5-6,10,12-13H,2H2,1H3
InChIKeyYMINPAPQZOBSIJ-UHFFFAOYSA-N
MW189.17 g/mol
LogP-1.03
Rot. Bonds5

About 1-azido-3,4,5-trihydroxyhexan-2-one

1-azido-3,4,5-trihydroxyhexan-2-one (PubChem CID 54515836) has the molecular formula C6H11N3O4 and a molecular weight of 189.17 g/mol. Its IUPAC name is 1-azido-3,4,5-trihydroxyhexan-2-one.

Molecular Properties

Compound Name1-azido-3,4,5-trihydroxyhexan-2-one
PubChem CID54515836
Molecular FormulaC6H11N3O4
Molecular Weight189.17 g/mol
Exact Mass189.07
IUPAC Name1-azido-3,4,5-trihydroxyhexan-2-one
SMILESCC(O)C(O)C(O)C(=O)CN=[N+]=[N-]
InChIInChI=1S/C6H11N3O4/c1-3(10)5(12)6(13)4(11)2-8-9-7/h3,5-6,10,12-13H,2H2,1H3
InChIKeyYMINPAPQZOBSIJ-UHFFFAOYSA-N
XLogP-1.03
TPSA126.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.17
LogP ≤ 5-1.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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(6-azido-3,4,5-trihydroxy-2-oxohexyl)phosphonic acid
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(2R)-3-azido-2-methylpropanoic acid
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N-(3-azidopropyl)-2-methylpropanamide
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5-azido-1,1-dihydroxypentan-2-one
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3-azido-2-oxopropanal
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Frequently Asked Questions

What is the IUPAC name of 1-azido-3,4,5-trihydroxyhexan-2-one?
The IUPAC name of 1-azido-3,4,5-trihydroxyhexan-2-one (CID 54515836) is 1-azido-3,4,5-trihydroxyhexan-2-one.
What is the SMILES notation for 1-azido-3,4,5-trihydroxyhexan-2-one?
The canonical SMILES for 1-azido-3,4,5-trihydroxyhexan-2-one is CC(O)C(O)C(O)C(=O)CN=[N+]=[N-].
What is the InChIKey of 1-azido-3,4,5-trihydroxyhexan-2-one?
The InChIKey is YMINPAPQZOBSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N3O4/c1-3(10)5(12)6(13)4(11)2-8-9-7/h3,5-6,10,12-13H,2H2,1H3.
What are the key properties of 1-azido-3,4,5-trihydroxyhexan-2-one?
1-azido-3,4,5-trihydroxyhexan-2-one has a molecular weight of 189.17 g/mol, XLogP of -1.03, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-3,4,5-trihydroxyhexan-2-one is sourced from PubChem (CID 54515836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).