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

C21H23N3O5S — CID 101247249

IUPAC[(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](N=[N+]=[N-])[C@@H](Sc2ccccc2)O[C@H](CO)[C@H]1OCc1ccccc1
InChIInChI=1S/C21H23N3O5S/c1-14(26)28-20-18(23-24-22)21(30-16-10-6-3-7-11-16)29-17(12-25)19(20)27-13-15-8-4-2-5-9-15/h2-11,17-21,25H,12-13H2,1H3/t17-,18-,19-,20-,21-/m1/s1
InChIKeyWUFWKPNBJMHBGV-PFAUGDHASA-N
MW429.50 g/mol
LogP3.69
Rot. Bonds8

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

[(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] acetate (PubChem CID 101247249) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] acetate
PubChem CID101247249
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name[(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](N=[N+]=[N-])[C@@H](Sc2ccccc2)O[C@H](CO)[C@H]1OCc1ccccc1
InChIInChI=1S/C21H23N3O5S/c1-14(26)28-20-18(23-24-22)21(30-16-10-6-3-7-11-16)29-17(12-25)19(20)27-13-15-8-4-2-5-9-15/h2-11,17-21,25H,12-13H2,1H3/t17-,18-,19-,20-,21-/m1/s1
InChIKeyWUFWKPNBJMHBGV-PFAUGDHASA-N
XLogP3.69
TPSA113.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.69
H-Bond Donors ≤ 51
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

[(2R,3R,4R,5R)-5-azido-6-(4-methylphenyl)sulfanyl-3,4-bis(phenylmethoxy)oxan-2-yl]methanol
CID 53376927
[(2R,3S,4R,5R,6R)-3,4-diacetyloxy-5-azido-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 15923061
[(2S,3R,4S,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
CID 56946568
5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 23115739
(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 10528627
[(2R,3R,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] 2-[9H-fluoren-9-ylmethoxycarbonyl(pentan-3-yl)amino]acetate
CID 102168077
[(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl methanesulfonate
CID 53466764
[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-phenylsulfanyloxan-2-yl]methanol
CID 11318721
methyl (2S,3S,4S,5R,6R)-6-[(2R,4R,5R)-4-acetyloxy-2-(acetyloxymethyl)-5-azido-6-(4-methylphenyl)sulfanyloxan-3-yl]oxy-3-[(2R,3R,4R,5S,6R)-6-(acetyloxymethyl)-3-azido-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-4,5-bis(phenylmethoxy)oxane-2-carboxylate
CID 156597179
(2S,3R,4R,5R,6R)-3-azido-5-phenylmethoxy-2-phenylsulfanyl-6-(trimethylsilyloxymethyl)oxan-4-ol
CID 11236514
[(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,4S,5R,6S)-3,5-diacetyloxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 101117613

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] acetate (CID 101247249) is [(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] acetate is CC(=O)O[C@@H]1[C@@H](N=[N+]=[N-])[C@@H](Sc2ccccc2)O[C@H](CO)[C@H]1OCc1ccccc1.
What is the InChIKey of [(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] acetate?
The InChIKey is WUFWKPNBJMHBGV-PFAUGDHASA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-14(26)28-20-18(23-24-22)21(30-16-10-6-3-7-11-16)29-17(12-25)19(20)27-13-15-8-4-2-5-9-15/h2-11,17-21,25H,12-13H2,1H3/t17-,18-,19-,20-,21-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] acetate?
[(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] acetate has a molecular weight of 429.50 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6R)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] acetate is sourced from PubChem (CID 101247249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).