[4-acetyloxy-3-[4-acetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxy-5-hydroxyoxolan-2-yl]methyl acetate

C17H24N6O10 — CID 164843882

About [4-acetyloxy-3-[4-acetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxy-5-hydroxyoxolan-2-yl]methyl acetate

[4-acetyloxy-3-[4-acetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxy-5-hydroxyoxolan-2-yl]methyl acetate (PubChem CID 164843882) has the molecular formula C17H24N6O10 and a molecular weight of 472.41 g/mol. Its IUPAC name is [4-acetyloxy-3-[4-acetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxy-5-hydroxyoxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [4-acetyloxy-3-[4-acetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxy-5-hydroxyoxolan-2-yl]methyl acetate
• PubChem CID: 164843882
• Molecular Formula: C17H24N6O10
• Molecular Weight: 472.41 g/mol
• Exact Mass: 472.16
• IUPAC Name: [4-acetyloxy-3-[4-acetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxy-5-hydroxyoxolan-2-yl]methyl acetate
• SMILES: CC(=O)OCC1OC(O)C(OC(C)=O)C1OC1OC(CN=[N+]=[N-])CC(OC(C)=O)C1N=[N+]=[N-]
• InChI: InChI=1S/C17H24N6O10/c1-7(24)28-6-12-14(15(16(27)32-12)30-9(3)26)33-17-13(21-23-19)11(29-8(2)25)4-10(31-17)5-20-22-18/h10-17,27H,4-6H2,1-3H3
• InChIKey: BLQGWUDBBPXRFP-UHFFFAOYSA-N
• XLogP: 0.62
• TPSA: 224.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.41
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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 [4-acetyloxy-3-[4-acetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxy-5-hydroxyoxolan-2-yl]methyl acetate?

The IUPAC name of [4-acetyloxy-3-[4-acetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxy-5-hydroxyoxolan-2-yl]methyl acetate (CID 164843882) is [4-acetyloxy-3-[4-acetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxy-5-hydroxyoxolan-2-yl]methyl acetate.

What is the SMILES notation for [4-acetyloxy-3-[4-acetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxy-5-hydroxyoxolan-2-yl]methyl acetate?

The canonical SMILES for [4-acetyloxy-3-[4-acetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxy-5-hydroxyoxolan-2-yl]methyl acetate is CC(=O)OCC1OC(O)C(OC(C)=O)C1OC1OC(CN=[N+]=[N-])CC(OC(C)=O)C1N=[N+]=[N-].

What is the InChIKey of [4-acetyloxy-3-[4-acetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxy-5-hydroxyoxolan-2-yl]methyl acetate?

The InChIKey is BLQGWUDBBPXRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O10/c1-7(24)28-6-12-14(15(16(27)32-12)30-9(3)26)33-17-13(21-23-19)11(29-8(2)25)4-10(31-17)5-20-22-18/h10-17,27H,4-6H2,1-3H3.

What are the key properties of [4-acetyloxy-3-[4-acetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxy-5-hydroxyoxolan-2-yl]methyl acetate?

[4-acetyloxy-3-[4-acetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxy-5-hydroxyoxolan-2-yl]methyl acetate has a molecular weight of 472.41 g/mol, XLogP of 0.62, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-acetyloxy-3-[4-acetyloxy-3-azido-6-(azidomethyl)oxan-2-yl]oxy-5-hydroxyoxolan-2-yl]methyl acetate is sourced from PubChem (CID 164843882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).