(3S,4R,5S)-5-azido-6-fluoro-1,3,4-trihydroxyhexan-2-one

C6H10FN3O4 — CID 101019622

IUPAC(3S,4R,5S)-5-azido-6-fluoro-1,3,4-trihydroxyhexan-2-one
SMILES[N-]=[N+]=N[C@H](CF)[C@@H](O)[C@H](O)C(=O)CO
InChIInChI=1S/C6H10FN3O4/c7-1-3(9-10-8)5(13)6(14)4(12)2-11/h3,5-6,11,13-14H,1-2H2/t3-,5-,6-/m1/s1
InChIKeyRDEIBAYIZLQAEW-UYFOZJQFSA-N
MW207.16 g/mol
LogP-1.08
Rot. Bonds6

About (3S,4R,5S)-5-azido-6-fluoro-1,3,4-trihydroxyhexan-2-one

(3S,4R,5S)-5-azido-6-fluoro-1,3,4-trihydroxyhexan-2-one (PubChem CID 101019622) has the molecular formula C6H10FN3O4 and a molecular weight of 207.16 g/mol. Its IUPAC name is (3S,4R,5S)-5-azido-6-fluoro-1,3,4-trihydroxyhexan-2-one.

Molecular Properties

Compound Name(3S,4R,5S)-5-azido-6-fluoro-1,3,4-trihydroxyhexan-2-one
PubChem CID101019622
Molecular FormulaC6H10FN3O4
Molecular Weight207.16 g/mol
Exact Mass207.07
IUPAC Name(3S,4R,5S)-5-azido-6-fluoro-1,3,4-trihydroxyhexan-2-one
SMILES[N-]=[N+]=N[C@H](CF)[C@@H](O)[C@H](O)C(=O)CO
InChIInChI=1S/C6H10FN3O4/c7-1-3(9-10-8)5(13)6(14)4(12)2-11/h3,5-6,11,13-14H,1-2H2/t3-,5-,6-/m1/s1
InChIKeyRDEIBAYIZLQAEW-UYFOZJQFSA-N
XLogP-1.08
TPSA126.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.16
LogP ≤ 5-1.08
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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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-5-azido-6-fluoro-1,3,4-trihydroxyhexan-2-one?
The IUPAC name of (3S,4R,5S)-5-azido-6-fluoro-1,3,4-trihydroxyhexan-2-one (CID 101019622) is (3S,4R,5S)-5-azido-6-fluoro-1,3,4-trihydroxyhexan-2-one.
What is the SMILES notation for (3S,4R,5S)-5-azido-6-fluoro-1,3,4-trihydroxyhexan-2-one?
The canonical SMILES for (3S,4R,5S)-5-azido-6-fluoro-1,3,4-trihydroxyhexan-2-one is [N-]=[N+]=N[C@H](CF)[C@@H](O)[C@H](O)C(=O)CO.
What is the InChIKey of (3S,4R,5S)-5-azido-6-fluoro-1,3,4-trihydroxyhexan-2-one?
The InChIKey is RDEIBAYIZLQAEW-UYFOZJQFSA-N. The full InChI is InChI=1S/C6H10FN3O4/c7-1-3(9-10-8)5(13)6(14)4(12)2-11/h3,5-6,11,13-14H,1-2H2/t3-,5-,6-/m1/s1.
What are the key properties of (3S,4R,5S)-5-azido-6-fluoro-1,3,4-trihydroxyhexan-2-one?
(3S,4R,5S)-5-azido-6-fluoro-1,3,4-trihydroxyhexan-2-one has a molecular weight of 207.16 g/mol, XLogP of -1.08, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-5-azido-6-fluoro-1,3,4-trihydroxyhexan-2-one is sourced from PubChem (CID 101019622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).