[(3R,5S,6R)-5-acetyloxy-4-azido-6-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3-methyloxan-2-yl]methyl acetate

C17H18BrF3N4O5S — CID 161027448

About [(3R,5S,6R)-5-acetyloxy-4-azido-6-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3-methyloxan-2-yl]methyl acetate

[(3R,5S,6R)-5-acetyloxy-4-azido-6-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3-methyloxan-2-yl]methyl acetate (PubChem CID 161027448) has the molecular formula C17H18BrF3N4O5S and a molecular weight of 527.32 g/mol. Its IUPAC name is [(3R,5S,6R)-5-acetyloxy-4-azido-6-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3-methyloxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,5S,6R)-5-acetyloxy-4-azido-6-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3-methyloxan-2-yl]methyl acetate
• PubChem CID: 161027448
• Molecular Formula: C17H18BrF3N4O5S
• Molecular Weight: 527.32 g/mol
• Exact Mass: 526.01
• IUPAC Name: [(3R,5S,6R)-5-acetyloxy-4-azido-6-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3-methyloxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@H](Sc2cnc(C(F)(F)F)c(Br)c2)[C@@H](OC(C)=O)C(N=[N+]=[N-])[C@H]1C
• InChI: InChI=1S/C17H18BrF3N4O5S/c1-7-12(6-28-8(2)26)30-16(14(29-9(3)27)13(7)24-25-22)31-10-4-11(18)15(23-5-10)17(19,20)21/h4-5,7,12-14,16H,6H2,1-3H3/t7-,12?,13?,14-,16+/m0/s1
• InChIKey: TZEDYNFTLYSKFR-HMMQKDBJSA-N
• XLogP: 4.49
• TPSA: 123.48 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.32
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6R)-5-acetyloxy-4-azido-6-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3-methyloxan-2-yl]methyl acetate?

The IUPAC name of [(3R,5S,6R)-5-acetyloxy-4-azido-6-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3-methyloxan-2-yl]methyl acetate (CID 161027448) is [(3R,5S,6R)-5-acetyloxy-4-azido-6-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3-methyloxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,5S,6R)-5-acetyloxy-4-azido-6-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3-methyloxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,5S,6R)-5-acetyloxy-4-azido-6-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3-methyloxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](Sc2cnc(C(F)(F)F)c(Br)c2)[C@@H](OC(C)=O)C(N=[N+]=[N-])[C@H]1C.

What is the InChIKey of [(3R,5S,6R)-5-acetyloxy-4-azido-6-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3-methyloxan-2-yl]methyl acetate?

The InChIKey is TZEDYNFTLYSKFR-HMMQKDBJSA-N. The full InChI is InChI=1S/C17H18BrF3N4O5S/c1-7-12(6-28-8(2)26)30-16(14(29-9(3)27)13(7)24-25-22)31-10-4-11(18)15(23-5-10)17(19,20)21/h4-5,7,12-14,16H,6H2,1-3H3/t7-,12?,13?,14-,16+/m0/s1.

What are the key properties of [(3R,5S,6R)-5-acetyloxy-4-azido-6-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3-methyloxan-2-yl]methyl acetate?

[(3R,5S,6R)-5-acetyloxy-4-azido-6-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3-methyloxan-2-yl]methyl acetate has a molecular weight of 527.32 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,6R)-5-acetyloxy-4-azido-6-[[5-bromo-6-(trifluoromethyl)-3-pyridinyl]sulfanyl]-3-methyloxan-2-yl]methyl acetate is sourced from PubChem (CID 161027448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).