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

C18H18BrN5O7S — CID 139581445

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

[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-[(4-bromo-5-cyano-2-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate (PubChem CID 139581445) has the molecular formula C18H18BrN5O7S and a molecular weight of 528.34 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-[(4-bromo-5-cyano-2-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-[(4-bromo-5-cyano-2-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate
• PubChem CID: 139581445
• Molecular Formula: C18H18BrN5O7S
• Molecular Weight: 528.34 g/mol
• Exact Mass: 527.01
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-[(4-bromo-5-cyano-2-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@H](Sc2cc(Br)c(C#N)cn2)[C@H](OC(C)=O)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O
• InChI: InChI=1S/C18H18BrN5O7S/c1-8(25)28-7-13-16(29-9(2)26)15(23-24-21)17(30-10(3)27)18(31-13)32-14-4-12(19)11(5-20)6-22-14/h4,6,13,15-18H,7H2,1-3H3/t13-,15+,16+,17-,18-/m1/s1
• InChIKey: ZTUFPMRSUJQJLZ-PLLDYVMSSA-N
• XLogP: 2.64
• TPSA: 173.57 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.34
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-[(4-bromo-5-cyano-2-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate (CID 139581445) is [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-[(4-bromo-5-cyano-2-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate.

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

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-[(4-bromo-5-cyano-2-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](Sc2cc(Br)c(C#N)cn2)[C@H](OC(C)=O)[C@@H](N=[N+]=[N-])[C@H]1OC(C)=O.

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

The InChIKey is ZTUFPMRSUJQJLZ-PLLDYVMSSA-N. The full InChI is InChI=1S/C18H18BrN5O7S/c1-8(25)28-7-13-16(29-9(2)26)15(23-24-21)17(30-10(3)27)18(31-13)32-14-4-12(19)11(5-20)6-22-14/h4,6,13,15-18H,7H2,1-3H3/t13-,15+,16+,17-,18-/m1/s1.

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

[(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-[(4-bromo-5-cyano-2-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate has a molecular weight of 528.34 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,5-diacetyloxy-4-azido-6-[(4-bromo-5-cyano-2-pyridinyl)sulfanyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 139581445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).