[(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate

C17H18Br2N4O7S — CID 166587004

About [(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate

[(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate (PubChem CID 166587004) has the molecular formula C17H18Br2N4O7S and a molecular weight of 582.23 g/mol. Its IUPAC name is [(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate
• PubChem CID: 166587004
• Molecular Formula: C17H18Br2N4O7S
• Molecular Weight: 582.23 g/mol
• Exact Mass: 579.93
• IUPAC Name: [(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@H](Sc2cc(Br)cnc2Br)[C@@H](OC(C)=O)C(N=[N+]=[N-])[C@H]1OC(C)=O
• InChI: InChI=1S/C17H18Br2N4O7S/c1-7(24)27-6-11-14(28-8(2)25)13(22-23-20)15(29-9(3)26)17(30-11)31-12-4-10(18)5-21-16(12)19/h4-5,11,13-15,17H,6H2,1-3H3/t11?,13?,14-,15-,17+/m0/s1
• InChIKey: BDAXQJYTJXMESD-WJXKHETQSA-N
• XLogP: 3.53
• TPSA: 149.78 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.23
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate (CID 166587004) is [(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](Sc2cc(Br)cnc2Br)[C@@H](OC(C)=O)C(N=[N+]=[N-])[C@H]1OC(C)=O.

What is the InChIKey of [(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate?

The InChIKey is BDAXQJYTJXMESD-WJXKHETQSA-N. The full InChI is InChI=1S/C17H18Br2N4O7S/c1-7(24)27-6-11-14(28-8(2)25)13(22-23-20)15(29-9(3)26)17(30-11)31-12-4-10(18)5-21-16(12)19/h4-5,11,13-15,17H,6H2,1-3H3/t11?,13?,14-,15-,17+/m0/s1.

What are the key properties of [(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate?

[(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate has a molecular weight of 582.23 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S,6R)-3,5-diacetyloxy-4-azido-6-[(2,5-dibromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 166587004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).