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

C17H19BrN4O8 — CID 134846397

IUPAC[3,4-diacetyloxy-5-azido-6-[(3-bromo-2-pyridinyl)oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2ncccc2Br)C(N=[N+]=[N-])C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C17H19BrN4O8/c1-8(23)26-7-12-14(27-9(2)24)15(28-10(3)25)13(21-22-19)17(29-12)30-16-11(18)5-4-6-20-16/h4-6,12-15,17H,7H2,1-3H3
InChIKeyNNDHVQFNPRUWCM-UHFFFAOYSA-N
MW487.26 g/mol
LogP2.05
Rot. Bonds7

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

[3,4-diacetyloxy-5-azido-6-[(3-bromo-2-pyridinyl)oxy]oxan-2-yl]methyl acetate (PubChem CID 134846397) has the molecular formula C17H19BrN4O8 and a molecular weight of 487.26 g/mol. Its IUPAC name is [3,4-diacetyloxy-5-azido-6-[(3-bromo-2-pyridinyl)oxy]oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[3,4-diacetyloxy-5-azido-6-[(3-bromo-2-pyridinyl)oxy]oxan-2-yl]methyl acetate
PubChem CID134846397
Molecular FormulaC17H19BrN4O8
Molecular Weight487.26 g/mol
Exact Mass486.04
IUPAC Name[3,4-diacetyloxy-5-azido-6-[(3-bromo-2-pyridinyl)oxy]oxan-2-yl]methyl acetate
SMILESCC(=O)OCC1OC(Oc2ncccc2Br)C(N=[N+]=[N-])C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C17H19BrN4O8/c1-8(23)26-7-12-14(27-9(2)24)15(28-10(3)25)13(21-22-19)17(29-12)30-16-11(18)5-4-6-20-16/h4-6,12-15,17H,7H2,1-3H3
InChIKeyNNDHVQFNPRUWCM-UHFFFAOYSA-N
XLogP2.05
TPSA159.01 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.26
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

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Launch Full Analysis

Related Compounds

methyl 2-[[(2R,3R,4R,5R,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl]oxymethyl]pyridine-3-carboxylate
CID 102442992
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-azido-6-diphenoxyphosphoryloxyoxan-2-yl]methyl acetate
CID 101353700
[(2R,3S,4R,5S,6S)-3,4-diacetyloxy-5-azido-6-nitrooxyoxan-2-yl]methyl acetate
CID 54550672
[(2R,3S,4R,5R,6R)-4,6-diacetyloxy-5-azido-3-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl acetate
CID 12821207
[(3R,6R)-3,5,6-triacetyloxy-4-azidooxan-2-yl]methyl acetate
CID 70948130
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-5-azido-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-methoxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 11039487
[(2S,3R,4R,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-3-azidooxan-2-yl] 2,2,2-trichloroacetate
CID 102460148
[(2S,3S,4S,5R,6S)-3,4-diacetyloxy-5-azido-6-hydroxyoxan-2-yl]methyl acetate
CID 124747063
[(2R,3S,4R,5S,6R)-3,4-diacetyloxy-5-azido-6-iodooxan-2-yl]methyl acetate
CID 13071823
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-[N-phenyl-C-(trifluoromethyl)carbonimidoyl]oxyoxan-2-yl]methyl acetate
CID 54576818
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 15923061
[(2R,3R,4R,5R,6S)-3,4-diacetyloxy-5-azido-6-[2,3-dimethylbutan-2-yl(dimethyl)silyl]oxyoxan-2-yl]methyl acetate
CID 76764654

Frequently Asked Questions

What is the IUPAC name of [3,4-diacetyloxy-5-azido-6-[(3-bromo-2-pyridinyl)oxy]oxan-2-yl]methyl acetate?
The IUPAC name of [3,4-diacetyloxy-5-azido-6-[(3-bromo-2-pyridinyl)oxy]oxan-2-yl]methyl acetate (CID 134846397) is [3,4-diacetyloxy-5-azido-6-[(3-bromo-2-pyridinyl)oxy]oxan-2-yl]methyl acetate.
What is the SMILES notation for [3,4-diacetyloxy-5-azido-6-[(3-bromo-2-pyridinyl)oxy]oxan-2-yl]methyl acetate?
The canonical SMILES for [3,4-diacetyloxy-5-azido-6-[(3-bromo-2-pyridinyl)oxy]oxan-2-yl]methyl acetate is CC(=O)OCC1OC(Oc2ncccc2Br)C(N=[N+]=[N-])C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [3,4-diacetyloxy-5-azido-6-[(3-bromo-2-pyridinyl)oxy]oxan-2-yl]methyl acetate?
The InChIKey is NNDHVQFNPRUWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN4O8/c1-8(23)26-7-12-14(27-9(2)24)15(28-10(3)25)13(21-22-19)17(29-12)30-16-11(18)5-4-6-20-16/h4-6,12-15,17H,7H2,1-3H3.
What are the key properties of [3,4-diacetyloxy-5-azido-6-[(3-bromo-2-pyridinyl)oxy]oxan-2-yl]methyl acetate?
[3,4-diacetyloxy-5-azido-6-[(3-bromo-2-pyridinyl)oxy]oxan-2-yl]methyl acetate has a molecular weight of 487.26 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-diacetyloxy-5-azido-6-[(3-bromo-2-pyridinyl)oxy]oxan-2-yl]methyl acetate is sourced from PubChem (CID 134846397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).