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

C17H19BrN4O7S — CID 122468180

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

[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate (PubChem CID 122468180) has the molecular formula C17H19BrN4O7S and a molecular weight of 503.33 g/mol. Its IUPAC name is [(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate
• PubChem CID: 122468180
• Molecular Formula: C17H19BrN4O7S
• Molecular Weight: 503.33 g/mol
• Exact Mass: 502.02
• IUPAC Name: [(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1O[C@H](Sc2cncc(Br)c2)C(OC(C)=O)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O
• InChI: InChI=1S/C17H19BrN4O7S/c1-8(23)26-7-13-15(27-9(2)24)14(21-22-19)16(28-10(3)25)17(29-13)30-12-4-11(18)5-20-6-12/h4-6,13-17H,7H2,1-3H3/t13?,14-,15-,16?,17+/m0/s1
• InChIKey: DBXMNAKGZKAKNP-LAYQYYCJSA-N
• XLogP: 2.77
• TPSA: 149.78 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.33
LogP ≤ 5	2.77
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': '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,4S,6R)-3,5-diacetyloxy-4-azido-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate (CID 122468180) is [(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate is CC(=O)OCC1O[C@H](Sc2cncc(Br)c2)C(OC(C)=O)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O.

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

The InChIKey is DBXMNAKGZKAKNP-LAYQYYCJSA-N. The full InChI is InChI=1S/C17H19BrN4O7S/c1-8(23)26-7-13-15(27-9(2)24)14(21-22-19)16(28-10(3)25)17(29-13)30-12-4-11(18)5-20-6-12/h4-6,13-17H,7H2,1-3H3/t13?,14-,15-,16?,17+/m0/s1.

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

[(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate has a molecular weight of 503.33 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,6R)-3,5-diacetyloxy-4-azido-6-[(5-bromo-3-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 122468180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).