[(2R,3S,4R,5S)-4-azido-6-(benzenesulfinyl)-5-hydroxy-2-methyloxan-3-yl] acetate

C14H17N3O5S — CID 101163260

IUPAC[(2R,3S,4R,5S)-4-azido-6-(benzenesulfinyl)-5-hydroxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](N=[N+]=[N-])[C@H](O)C(S(=O)c2ccccc2)O[C@@H]1C
InChIInChI=1S/C14H17N3O5S/c1-8-13(22-9(2)18)11(16-17-15)12(19)14(21-8)23(20)10-6-4-3-5-7-10/h3-8,11-14,19H,1-2H3/t8-,11-,12+,13-,14?,23?/m1/s1
InChIKeyJHBBPSWQUJNRNR-YBYZIQHUSA-N
MW339.37 g/mol
LogP1.51
Rot. Bonds4

About [(2R,3S,4R,5S)-4-azido-6-(benzenesulfinyl)-5-hydroxy-2-methyloxan-3-yl] acetate

[(2R,3S,4R,5S)-4-azido-6-(benzenesulfinyl)-5-hydroxy-2-methyloxan-3-yl] acetate (PubChem CID 101163260) has the molecular formula C14H17N3O5S and a molecular weight of 339.37 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-4-azido-6-(benzenesulfinyl)-5-hydroxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S)-4-azido-6-(benzenesulfinyl)-5-hydroxy-2-methyloxan-3-yl] acetate
PubChem CID101163260
Molecular FormulaC14H17N3O5S
Molecular Weight339.37 g/mol
Exact Mass339.09
IUPAC Name[(2R,3S,4R,5S)-4-azido-6-(benzenesulfinyl)-5-hydroxy-2-methyloxan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](N=[N+]=[N-])[C@H](O)C(S(=O)c2ccccc2)O[C@@H]1C
InChIInChI=1S/C14H17N3O5S/c1-8-13(22-9(2)18)11(16-17-15)12(19)14(21-8)23(20)10-6-4-3-5-7-10/h3-8,11-14,19H,1-2H3/t8-,11-,12+,13-,14?,23?/m1/s1
InChIKeyJHBBPSWQUJNRNR-YBYZIQHUSA-N
XLogP1.51
TPSA121.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze [(2R,3S,4R,5S)-4-azido-6-(benzenesulfinyl)-5-hydroxy-2-methyloxan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

(2R,3R,4R,5R,6R)-5-azido-6-(benzenesulfinyl)-2-methyloxane-3,4-diol
CID 56634870
[(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate
CID 71662360
[(2R,3S,4S,5R,6R)-2-[(2R,3S,4S,5R,6R)-2-acetyloxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl]oxy-5-azido-6-methyl-4-phenylmethoxyoxan-3-yl] acetate
CID 11104112
[(2S,3R,4S,5S,6R)-4-acetyloxy-5-azido-6-bromo-2-methyloxan-3-yl] acetate
CID 139611925
[(2R,3S,4S,5R,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 12010376
[(2S,3S,4R,5S,6R)-4,5-diazido-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
CID 132851112
[(2S,4R,5R)-5-acetyloxy-4-azido-6-methyloxan-2-yl] acetate
CID 71267608
[(2R,3S,4S,5R,6R)-3-acetyloxy-5-azido-2-ethylsulfanyl-6-methyloxan-4-yl] benzoate
CID 54426439
[(3S,5S,6R)-5-amino-4-azido-2-methyl-6-propan-2-yloxyoxan-3-yl] acetate
CID 45357382
[(2R,3S,4S,5R,6S)-2-acetyloxy-3,5-diazido-6-methyloxan-4-yl] acetate
CID 23249254
[(1S,2R,3S,4S,5S,6R)-2-acetyloxy-5-azido-3,4,6-trihydroxycyclohexyl] acetate
CID 102586452
[(3S,6R)-4,5-diacetyloxy-6-azido-2-methyloxan-3-yl] acetate
CID 133118759

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-4-azido-6-(benzenesulfinyl)-5-hydroxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4R,5S)-4-azido-6-(benzenesulfinyl)-5-hydroxy-2-methyloxan-3-yl] acetate (CID 101163260) is [(2R,3S,4R,5S)-4-azido-6-(benzenesulfinyl)-5-hydroxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5S)-4-azido-6-(benzenesulfinyl)-5-hydroxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5S)-4-azido-6-(benzenesulfinyl)-5-hydroxy-2-methyloxan-3-yl] acetate is CC(=O)O[C@H]1[C@H](N=[N+]=[N-])[C@H](O)C(S(=O)c2ccccc2)O[C@@H]1C.
What is the InChIKey of [(2R,3S,4R,5S)-4-azido-6-(benzenesulfinyl)-5-hydroxy-2-methyloxan-3-yl] acetate?
The InChIKey is JHBBPSWQUJNRNR-YBYZIQHUSA-N. The full InChI is InChI=1S/C14H17N3O5S/c1-8-13(22-9(2)18)11(16-17-15)12(19)14(21-8)23(20)10-6-4-3-5-7-10/h3-8,11-14,19H,1-2H3/t8-,11-,12+,13-,14?,23?/m1/s1.
What are the key properties of [(2R,3S,4R,5S)-4-azido-6-(benzenesulfinyl)-5-hydroxy-2-methyloxan-3-yl] acetate?
[(2R,3S,4R,5S)-4-azido-6-(benzenesulfinyl)-5-hydroxy-2-methyloxan-3-yl] acetate has a molecular weight of 339.37 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S)-4-azido-6-(benzenesulfinyl)-5-hydroxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 101163260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).