(1R,2S,3S,4S,5S,6S)-5-azido-3-bromo-7-oxabicyclo[4.1.0]heptane-2,4-diol

C6H8BrN3O3 — CID 11010361

IUPAC(1R,2S,3S,4S,5S,6S)-5-azido-3-bromo-7-oxabicyclo[4.1.0]heptane-2,4-diol
SMILES[N-]=[N+]=N[C@H]1[C@H](O)[C@H](Br)[C@@H](O)[C@H]2O[C@@H]12
InChIInChI=1S/C6H8BrN3O3/c7-1-3(11)2(9-10-8)5-6(13-5)4(1)12/h1-6,11-12H/t1-,2-,3+,4+,5-,6+/m0/s1
InChIKeyIEVMVCNVPYAPRL-FTYOSCRSSA-N
MW250.05 g/mol
LogP-0.07
Rot. Bonds1

About (1R,2S,3S,4S,5S,6S)-5-azido-3-bromo-7-oxabicyclo[4.1.0]heptane-2,4-diol

(1R,2S,3S,4S,5S,6S)-5-azido-3-bromo-7-oxabicyclo[4.1.0]heptane-2,4-diol (PubChem CID 11010361) has the molecular formula C6H8BrN3O3 and a molecular weight of 250.05 g/mol. Its IUPAC name is (1R,2S,3S,4S,5S,6S)-5-azido-3-bromo-7-oxabicyclo[4.1.0]heptane-2,4-diol.

Molecular Properties

Compound Name(1R,2S,3S,4S,5S,6S)-5-azido-3-bromo-7-oxabicyclo[4.1.0]heptane-2,4-diol
PubChem CID11010361
Molecular FormulaC6H8BrN3O3
Molecular Weight250.05 g/mol
Exact Mass248.97
IUPAC Name(1R,2S,3S,4S,5S,6S)-5-azido-3-bromo-7-oxabicyclo[4.1.0]heptane-2,4-diol
SMILES[N-]=[N+]=N[C@H]1[C@H](O)[C@H](Br)[C@@H](O)[C@H]2O[C@@H]12
InChIInChI=1S/C6H8BrN3O3/c7-1-3(11)2(9-10-8)5-6(13-5)4(1)12/h1-6,11-12H/t1-,2-,3+,4+,5-,6+/m0/s1
InChIKeyIEVMVCNVPYAPRL-FTYOSCRSSA-N
XLogP-0.07
TPSA101.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.05
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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'}

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Related Compounds

(2R,3R,4R,4aR,8aS)-2-[(2S,3R,4R,4aR,8aS)-3-azido-4-hydroxy-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-3-azido-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol
CID 102020779
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CID 10466374
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(2R,5S)-3-azido-6-(hydroxymethyl)oxane-2,4,5-triol
CID 135080637
(4S,5R)-3-azido-6-(hydroxymethyl)oxane-2,4,5-triol
CID 172641707
(2R,3S,5R)-3-azido-6-(hydroxymethyl)oxane-2,4,5-triol
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(2S,3R,4R,5S,6S)-4-azido-6-(azidomethyl)oxane-2,3,5-triol
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CID 6613207

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,4S,5S,6S)-5-azido-3-bromo-7-oxabicyclo[4.1.0]heptane-2,4-diol?
The IUPAC name of (1R,2S,3S,4S,5S,6S)-5-azido-3-bromo-7-oxabicyclo[4.1.0]heptane-2,4-diol (CID 11010361) is (1R,2S,3S,4S,5S,6S)-5-azido-3-bromo-7-oxabicyclo[4.1.0]heptane-2,4-diol.
What is the SMILES notation for (1R,2S,3S,4S,5S,6S)-5-azido-3-bromo-7-oxabicyclo[4.1.0]heptane-2,4-diol?
The canonical SMILES for (1R,2S,3S,4S,5S,6S)-5-azido-3-bromo-7-oxabicyclo[4.1.0]heptane-2,4-diol is [N-]=[N+]=N[C@H]1[C@H](O)[C@H](Br)[C@@H](O)[C@H]2O[C@@H]12.
What is the InChIKey of (1R,2S,3S,4S,5S,6S)-5-azido-3-bromo-7-oxabicyclo[4.1.0]heptane-2,4-diol?
The InChIKey is IEVMVCNVPYAPRL-FTYOSCRSSA-N. The full InChI is InChI=1S/C6H8BrN3O3/c7-1-3(11)2(9-10-8)5-6(13-5)4(1)12/h1-6,11-12H/t1-,2-,3+,4+,5-,6+/m0/s1.
What are the key properties of (1R,2S,3S,4S,5S,6S)-5-azido-3-bromo-7-oxabicyclo[4.1.0]heptane-2,4-diol?
(1R,2S,3S,4S,5S,6S)-5-azido-3-bromo-7-oxabicyclo[4.1.0]heptane-2,4-diol has a molecular weight of 250.05 g/mol, XLogP of -0.07, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,4S,5S,6S)-5-azido-3-bromo-7-oxabicyclo[4.1.0]heptane-2,4-diol is sourced from PubChem (CID 11010361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).