(2R,4R,5S)-5-[(2S,4R,5S)-6-(bromomethyl)-3,4-dihydroxy-5-(oxan-2-yloxy)oxan-2-yl]oxy-2-fluoro-6-(hydroxymethyl)oxane-3,4-diol

C17H28BrFO10 — CID 90974412

About (2R,4R,5S)-5-[(2S,4R,5S)-6-(bromomethyl)-3,4-dihydroxy-5-(oxan-2-yloxy)oxan-2-yl]oxy-2-fluoro-6-(hydroxymethyl)oxane-3,4-diol

(2R,4R,5S)-5-[(2S,4R,5S)-6-(bromomethyl)-3,4-dihydroxy-5-(oxan-2-yloxy)oxan-2-yl]oxy-2-fluoro-6-(hydroxymethyl)oxane-3,4-diol (PubChem CID 90974412) has the molecular formula C17H28BrFO10 and a molecular weight of 491.30 g/mol. Its IUPAC name is (2R,4R,5S)-5-[(2S,4R,5S)-6-(bromomethyl)-3,4-dihydroxy-5-(oxan-2-yloxy)oxan-2-yl]oxy-2-fluoro-6-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

• Compound Name: (2R,4R,5S)-5-[(2S,4R,5S)-6-(bromomethyl)-3,4-dihydroxy-5-(oxan-2-yloxy)oxan-2-yl]oxy-2-fluoro-6-(hydroxymethyl)oxane-3,4-diol
• PubChem CID: 90974412
• Molecular Formula: C17H28BrFO10
• Molecular Weight: 491.30 g/mol
• Exact Mass: 490.08
• IUPAC Name: (2R,4R,5S)-5-[(2S,4R,5S)-6-(bromomethyl)-3,4-dihydroxy-5-(oxan-2-yloxy)oxan-2-yl]oxy-2-fluoro-6-(hydroxymethyl)oxane-3,4-diol
• SMILES: OCC1O[C@H](F)C(O)[C@@H](O)[C@@H]1O[C@H]1OC(CBr)[C@@H](OC2CCCCO2)[C@H](O)C1O
• InChI: InChI=1S/C17H28BrFO10/c18-5-7-14(28-9-3-1-2-4-25-9)11(22)13(24)17(27-7)29-15-8(6-20)26-16(19)12(23)10(15)21/h7-17,20-24H,1-6H2/t7?,8?,9?,10-,11-,12?,13?,14-,15-,16+,17-/m1/s1
• InChIKey: MKHWHTHWMAUEQP-BHVSGGJWSA-N
• XLogP: -1.47
• TPSA: 147.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.30
LogP ≤ 5	-1.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R,5S)-5-[(2S,4R,5S)-6-(bromomethyl)-3,4-dihydroxy-5-(oxan-2-yloxy)oxan-2-yl]oxy-2-fluoro-6-(hydroxymethyl)oxane-3,4-diol?

The IUPAC name of (2R,4R,5S)-5-[(2S,4R,5S)-6-(bromomethyl)-3,4-dihydroxy-5-(oxan-2-yloxy)oxan-2-yl]oxy-2-fluoro-6-(hydroxymethyl)oxane-3,4-diol (CID 90974412) is (2R,4R,5S)-5-[(2S,4R,5S)-6-(bromomethyl)-3,4-dihydroxy-5-(oxan-2-yloxy)oxan-2-yl]oxy-2-fluoro-6-(hydroxymethyl)oxane-3,4-diol.

What is the SMILES notation for (2R,4R,5S)-5-[(2S,4R,5S)-6-(bromomethyl)-3,4-dihydroxy-5-(oxan-2-yloxy)oxan-2-yl]oxy-2-fluoro-6-(hydroxymethyl)oxane-3,4-diol?

The canonical SMILES for (2R,4R,5S)-5-[(2S,4R,5S)-6-(bromomethyl)-3,4-dihydroxy-5-(oxan-2-yloxy)oxan-2-yl]oxy-2-fluoro-6-(hydroxymethyl)oxane-3,4-diol is OCC1O[C@H](F)C(O)[C@@H](O)[C@@H]1O[C@H]1OC(CBr)[C@@H](OC2CCCCO2)[C@H](O)C1O.

What is the InChIKey of (2R,4R,5S)-5-[(2S,4R,5S)-6-(bromomethyl)-3,4-dihydroxy-5-(oxan-2-yloxy)oxan-2-yl]oxy-2-fluoro-6-(hydroxymethyl)oxane-3,4-diol?

The InChIKey is MKHWHTHWMAUEQP-BHVSGGJWSA-N. The full InChI is InChI=1S/C17H28BrFO10/c18-5-7-14(28-9-3-1-2-4-25-9)11(22)13(24)17(27-7)29-15-8(6-20)26-16(19)12(23)10(15)21/h7-17,20-24H,1-6H2/t7?,8?,9?,10-,11-,12?,13?,14-,15-,16+,17-/m1/s1.

What are the key properties of (2R,4R,5S)-5-[(2S,4R,5S)-6-(bromomethyl)-3,4-dihydroxy-5-(oxan-2-yloxy)oxan-2-yl]oxy-2-fluoro-6-(hydroxymethyl)oxane-3,4-diol?

(2R,4R,5S)-5-[(2S,4R,5S)-6-(bromomethyl)-3,4-dihydroxy-5-(oxan-2-yloxy)oxan-2-yl]oxy-2-fluoro-6-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 491.30 g/mol, XLogP of -1.47, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R,5S)-5-[(2S,4R,5S)-6-(bromomethyl)-3,4-dihydroxy-5-(oxan-2-yloxy)oxan-2-yl]oxy-2-fluoro-6-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 90974412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).