[(2R,3S,5R)-3-azido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate

C13H15N3O6 — CID 130197821

IUPAC[(2R,3S,5R)-3-azido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
SMILES[N-]=[N+]=N[C@H]1C(OC(=O)c2ccccc2)[C@@H](O)C(CO)O[C@H]1O
InChIInChI=1S/C13H15N3O6/c14-16-15-9-11(10(18)8(6-17)21-13(9)20)22-12(19)7-4-2-1-3-5-7/h1-5,8-11,13,17-18,20H,6H2/t8?,9-,10-,11?,13+/m0/s1
InChIKeyKYFZWLDRJSKYLT-XKPMGNOJSA-N
MW309.28 g/mol
LogP-0.04
Rot. Bonds4

About [(2R,3S,5R)-3-azido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate

[(2R,3S,5R)-3-azido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate (PubChem CID 130197821) has the molecular formula C13H15N3O6 and a molecular weight of 309.28 g/mol. Its IUPAC name is [(2R,3S,5R)-3-azido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-azido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
PubChem CID130197821
Molecular FormulaC13H15N3O6
Molecular Weight309.28 g/mol
Exact Mass309.10
IUPAC Name[(2R,3S,5R)-3-azido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
SMILES[N-]=[N+]=N[C@H]1C(OC(=O)c2ccccc2)[C@@H](O)C(CO)O[C@H]1O
InChIInChI=1S/C13H15N3O6/c14-16-15-9-11(10(18)8(6-17)21-13(9)20)22-12(19)7-4-2-1-3-5-7/h1-5,8-11,13,17-18,20H,6H2/t8?,9-,10-,11?,13+/m0/s1
InChIKeyKYFZWLDRJSKYLT-XKPMGNOJSA-N
XLogP-0.04
TPSA144.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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

[(3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
CID 175960812
[(2R,3S,4S,5R,6R)-5-benzoyloxy-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 150845451
[(2R,3R,4R,5R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 70179922
[(2R,3S,4S,5R,6R)-2,3-dibenzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 141037484
[(1R,2S,3R,4R,5R)-4-azido-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl] benzoate
CID 10517670
[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 56631433
[(2R,3S,4S,5R,6S)-6-azidooxy-5-benzoyloxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 175187901
[(3S,4R,6S)-2-(azidomethyl)-3-hydroxy-5-methyl-6-methylsulfanyloxan-4-yl] benzoate;[(3S,4R,6S)-3-hydroxy-2-(hydroxymethyl)-5-methyl-6-methylsulfanyloxan-4-yl] benzoate
CID 91299040
[(2R,3R,4S,5R,6S)-5-benzoyloxy-3-hydroxy-2-(hydroxymethyl)-6-phenylsulfanyloxan-4-yl] benzoate
CID 15756159
[(3S,6S)-5-azido-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-hydroxy-6-methylsulfanyloxan-4-yl] benzoate
CID 173486964
[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] benzoate
CID 4129755
[(2S,4S,5R)-3-benzoyloxy-2-ethylsulfanyl-5-hydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate
CID 177106735

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-azido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate?
The IUPAC name of [(2R,3S,5R)-3-azido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate (CID 130197821) is [(2R,3S,5R)-3-azido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate.
What is the SMILES notation for [(2R,3S,5R)-3-azido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate?
The canonical SMILES for [(2R,3S,5R)-3-azido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate is [N-]=[N+]=N[C@H]1C(OC(=O)c2ccccc2)[C@@H](O)C(CO)O[C@H]1O.
What is the InChIKey of [(2R,3S,5R)-3-azido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate?
The InChIKey is KYFZWLDRJSKYLT-XKPMGNOJSA-N. The full InChI is InChI=1S/C13H15N3O6/c14-16-15-9-11(10(18)8(6-17)21-13(9)20)22-12(19)7-4-2-1-3-5-7/h1-5,8-11,13,17-18,20H,6H2/t8?,9-,10-,11?,13+/m0/s1.
What are the key properties of [(2R,3S,5R)-3-azido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate?
[(2R,3S,5R)-3-azido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate has a molecular weight of 309.28 g/mol, XLogP of -0.04, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-azido-2,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] benzoate is sourced from PubChem (CID 130197821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).