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

C14H17N3O4S — CID 71662360

IUPAC[(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](O)[C@@H](N=[N+]=[N-])[C@H](Sc2ccccc2)O[C@@H]1C
InChIInChI=1S/C14H17N3O4S/c1-8-13(21-9(2)18)12(19)11(16-17-15)14(20-8)22-10-6-4-3-5-7-10/h3-8,11-14,19H,1-2H3/t8-,11-,12-,13+,14+/m1/s1
InChIKeyWXUWKGOMRQYUFH-ZPTNNJSTSA-N
MW323.37 g/mol
LogP2.49
Rot. Bonds4

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

[(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate (PubChem CID 71662360) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate
PubChem CID71662360
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name[(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](O)[C@@H](N=[N+]=[N-])[C@H](Sc2ccccc2)O[C@@H]1C
InChIInChI=1S/C14H17N3O4S/c1-8-13(21-9(2)18)12(19)11(16-17-15)14(20-8)22-10-6-4-3-5-7-10/h3-8,11-14,19H,1-2H3/t8-,11-,12-,13+,14+/m1/s1
InChIKeyWXUWKGOMRQYUFH-ZPTNNJSTSA-N
XLogP2.49
TPSA104.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.49
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,3R,4R,5R,6S)-5-azido-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

[(2S,3S,4R,5S,6R)-4,5-diazido-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
CID 132851112
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 15923061
[(2R,3S,4S,5R,6S)-5-acetyloxy-4-azido-3-hydroxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 12010376
[(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] acetate
CID 101247249
[(2S,3R,4S,5R,6R)-5-azido-4-methoxy-2-[(2S,3S,4R,5R,6S)-3-methoxy-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-4-yl]oxy-6-methyloxan-3-yl] acetate
CID 11330747
[(2R,3S,4R,5S)-4-azido-6-(benzenesulfinyl)-5-hydroxy-2-methyloxan-3-yl] acetate
CID 101163260
[(3R,5S,6S)-5-acetyloxy-4-azido-3-formyl-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 130471424
[(2R,3S,4S,5R,6S)-4-azido-2-methyl-5-phenylmethoxy-6-phenylsulfanyloxan-3-yl] benzoate
CID 11662915
(2R,3S,4R,5R)-5-azido-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4-diol
CID 15343435
[(3S,4S,6S)-4-acetyloxy-5-benzoyloxy-2-methyl-6-phenylsulfanyloxan-3-yl] benzoate
CID 71122940
[(2R,3S,4S,5R,6R)-3-acetyloxy-5-azido-2-ethylsulfanyl-6-methyloxan-4-yl] benzoate
CID 54426439
(2R,3S,4R,5S,6R)-4,5-diazido-2-(hydroxymethyl)-6-phenylsulfanyloxan-3-ol
CID 54577685

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate (CID 71662360) is [(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](O)[C@@H](N=[N+]=[N-])[C@H](Sc2ccccc2)O[C@@H]1C.
What is the InChIKey of [(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate?
The InChIKey is WXUWKGOMRQYUFH-ZPTNNJSTSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-8-13(21-9(2)18)12(19)11(16-17-15)14(20-8)22-10-6-4-3-5-7-10/h3-8,11-14,19H,1-2H3/t8-,11-,12-,13+,14+/m1/s1.
What are the key properties of [(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate?
[(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate has a molecular weight of 323.37 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-5-azido-4-hydroxy-2-methyl-6-phenylsulfanyloxan-3-yl] acetate is sourced from PubChem (CID 71662360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).