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

C17H18BrN5O6S — CID 155570933

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

[(2R,3R,4S,5R)-3-acetyloxy-4-azido-6-[(5-bromo-2-cyano-3-pyridinyl)sulfanyl]-5-methoxyoxan-2-yl]methyl acetate (PubChem CID 155570933) has the molecular formula C17H18BrN5O6S and a molecular weight of 500.33 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3-acetyloxy-4-azido-6-[(5-bromo-2-cyano-3-pyridinyl)sulfanyl]-5-methoxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-3-acetyloxy-4-azido-6-[(5-bromo-2-cyano-3-pyridinyl)sulfanyl]-5-methoxyoxan-2-yl]methyl acetate
• PubChem CID: 155570933
• Molecular Formula: C17H18BrN5O6S
• Molecular Weight: 500.33 g/mol
• Exact Mass: 499.02
• IUPAC Name: [(2R,3R,4S,5R)-3-acetyloxy-4-azido-6-[(5-bromo-2-cyano-3-pyridinyl)sulfanyl]-5-methoxyoxan-2-yl]methyl acetate
• SMILES: CO[C@H]1C(Sc2cc(Br)cnc2C#N)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1N=[N+]=[N-]
• InChI: InChI=1S/C17H18BrN5O6S/c1-8(24)27-7-12-15(28-9(2)25)14(22-23-20)16(26-3)17(29-12)30-13-4-10(18)6-21-11(13)5-19/h4,6,12,14-17H,7H2,1-3H3/t12-,14+,15+,16-,17?/m1/s1
• InChIKey: UMBMYSQKLAACSE-FRPJXRBSSA-N
• XLogP: 2.72
• TPSA: 156.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.33
LogP ≤ 5	2.72
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': '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 [(2R,3R,4S,5R)-3-acetyloxy-4-azido-6-[(5-bromo-2-cyano-3-pyridinyl)sulfanyl]-5-methoxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R)-3-acetyloxy-4-azido-6-[(5-bromo-2-cyano-3-pyridinyl)sulfanyl]-5-methoxyoxan-2-yl]methyl acetate (CID 155570933) is [(2R,3R,4S,5R)-3-acetyloxy-4-azido-6-[(5-bromo-2-cyano-3-pyridinyl)sulfanyl]-5-methoxyoxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4S,5R)-3-acetyloxy-4-azido-6-[(5-bromo-2-cyano-3-pyridinyl)sulfanyl]-5-methoxyoxan-2-yl]methyl acetate is CO[C@H]1C(Sc2cc(Br)cnc2C#N)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1N=[N+]=[N-].

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

The InChIKey is UMBMYSQKLAACSE-FRPJXRBSSA-N. The full InChI is InChI=1S/C17H18BrN5O6S/c1-8(24)27-7-12-15(28-9(2)25)14(22-23-20)16(26-3)17(29-12)30-13-4-10(18)6-21-11(13)5-19/h4,6,12,14-17H,7H2,1-3H3/t12-,14+,15+,16-,17?/m1/s1.

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

[(2R,3R,4S,5R)-3-acetyloxy-4-azido-6-[(5-bromo-2-cyano-3-pyridinyl)sulfanyl]-5-methoxyoxan-2-yl]methyl acetate has a molecular weight of 500.33 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-3-acetyloxy-4-azido-6-[(5-bromo-2-cyano-3-pyridinyl)sulfanyl]-5-methoxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 155570933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).