[(2R,3S,4R,5S)-5-azido-2-(azidomethyl)-6-butoxy-4-fluorooxan-3-yl] 4-nitrobenzoate

C17H20FN7O6 — CID 168793328

IUPAC[(2R,3S,4R,5S)-5-azido-2-(azidomethyl)-6-butoxy-4-fluorooxan-3-yl] 4-nitrobenzoate
SMILESCCCCOC1O[C@H](CN=[N+]=[N-])[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](F)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C17H20FN7O6/c1-2-3-8-29-17-14(22-24-20)13(18)15(12(30-17)9-21-23-19)31-16(26)10-4-6-11(7-5-10)25(27)28/h4-7,12-15,17H,2-3,8-9H2,1H3/t12-,13-,14-,15+,17?/m1/s1
InChIKeyAEUJFXWLRCMJIO-WQYWAISESA-N
MW437.39 g/mol
LogP3.99
Rot. Bonds10

About [(2R,3S,4R,5S)-5-azido-2-(azidomethyl)-6-butoxy-4-fluorooxan-3-yl] 4-nitrobenzoate

[(2R,3S,4R,5S)-5-azido-2-(azidomethyl)-6-butoxy-4-fluorooxan-3-yl] 4-nitrobenzoate (PubChem CID 168793328) has the molecular formula C17H20FN7O6 and a molecular weight of 437.39 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-azido-2-(azidomethyl)-6-butoxy-4-fluorooxan-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-5-azido-2-(azidomethyl)-6-butoxy-4-fluorooxan-3-yl] 4-nitrobenzoate
PubChem CID168793328
Molecular FormulaC17H20FN7O6
Molecular Weight437.39 g/mol
Exact Mass437.15
IUPAC Name[(2R,3S,4R,5S)-5-azido-2-(azidomethyl)-6-butoxy-4-fluorooxan-3-yl] 4-nitrobenzoate
SMILESCCCCOC1O[C@H](CN=[N+]=[N-])[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](F)[C@H]1N=[N+]=[N-]
InChIInChI=1S/C17H20FN7O6/c1-2-3-8-29-17-14(22-24-20)13(18)15(12(30-17)9-21-23-19)31-16(26)10-4-6-11(7-5-10)25(27)28/h4-7,12-15,17H,2-3,8-9H2,1H3/t12-,13-,14-,15+,17?/m1/s1
InChIKeyAEUJFXWLRCMJIO-WQYWAISESA-N
XLogP3.99
TPSA185.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.39
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5S)-5-azido-2-(azidomethyl)-6-butoxy-4-fluorooxan-3-yl] 4-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,2S,3R,4S,6R)-4,6-diazido-3-[(2R,3S,4S,5R,6R)-6-(azidomethyl)-3,5-dibutoxy-4-fluorooxan-2-yl]oxy-2-hydroxycyclohexyl] acetate
CID 168793311
[(3R,4S)-4-fluoro-5-hydroxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate
CID 118688640
[(3S,4aS,5R,8S,8aR)-5-butoxy-2,3-dimethoxy-2,3-dimethyl-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-yl] 4-nitrobenzoate
CID 126590873
[4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate
CID 591303
[(3S,6S)-5-azido-4-butoxy-3-hydroxy-6-methoxyoxan-2-yl]methyl benzoate
CID 89167969
[(2R,3S,4R)-4-butoxy-2-(trityloxymethyl)oxolan-3-yl] 4-nitrobenzoate
CID 130378412
[(2R,3R,4S,5S,6S)-6-(3-azidopropoxy)-4,5-dibenzoyloxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 71712501
[(2R,3R,4S,6R)-2-heptyl-3-(4-nitrobenzoyl)oxy-6-(trifluoromethyl)oxan-4-yl] 4-nitrobenzoate
CID 101459790
[(2R,3S,4R,5R,6R)-5-azido-4-benzoyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-pent-4-enoxyoxan-3-yl] benzoate
CID 10698748
[4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] benzoate
CID 4317109
[(1S,3R,4R)-3-(2-azidoacetyl)-4-methoxycarbonylcyclopentyl] 4-nitrobenzoate
CID 167395621
2-butoxyethyl 4-nitrobenzoate
CID 3018330

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-5-azido-2-(azidomethyl)-6-butoxy-4-fluorooxan-3-yl] 4-nitrobenzoate?
The IUPAC name of [(2R,3S,4R,5S)-5-azido-2-(azidomethyl)-6-butoxy-4-fluorooxan-3-yl] 4-nitrobenzoate (CID 168793328) is [(2R,3S,4R,5S)-5-azido-2-(azidomethyl)-6-butoxy-4-fluorooxan-3-yl] 4-nitrobenzoate.
What is the SMILES notation for [(2R,3S,4R,5S)-5-azido-2-(azidomethyl)-6-butoxy-4-fluorooxan-3-yl] 4-nitrobenzoate?
The canonical SMILES for [(2R,3S,4R,5S)-5-azido-2-(azidomethyl)-6-butoxy-4-fluorooxan-3-yl] 4-nitrobenzoate is CCCCOC1O[C@H](CN=[N+]=[N-])[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](F)[C@H]1N=[N+]=[N-].
What is the InChIKey of [(2R,3S,4R,5S)-5-azido-2-(azidomethyl)-6-butoxy-4-fluorooxan-3-yl] 4-nitrobenzoate?
The InChIKey is AEUJFXWLRCMJIO-WQYWAISESA-N. The full InChI is InChI=1S/C17H20FN7O6/c1-2-3-8-29-17-14(22-24-20)13(18)15(12(30-17)9-21-23-19)31-16(26)10-4-6-11(7-5-10)25(27)28/h4-7,12-15,17H,2-3,8-9H2,1H3/t12-,13-,14-,15+,17?/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-5-azido-2-(azidomethyl)-6-butoxy-4-fluorooxan-3-yl] 4-nitrobenzoate?
[(2R,3S,4R,5S)-5-azido-2-(azidomethyl)-6-butoxy-4-fluorooxan-3-yl] 4-nitrobenzoate has a molecular weight of 437.39 g/mol, XLogP of 3.99, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-5-azido-2-(azidomethyl)-6-butoxy-4-fluorooxan-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 168793328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).