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

C20H23N3O6S2 — CID 53466764

IUPAC[(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C20H23N3O6S2/c1-31(25,26)28-13-16-18(24)19(27-12-14-8-4-2-5-9-14)17(22-23-21)20(29-16)30-15-10-6-3-7-11-15/h2-11,16-20,24H,12-13H2,1H3/t16-,17-,18-,19-,20+/m1/s1
InChIKeyOLZFCKBIEMZVOB-WAPOTWQKSA-N
MW465.55 g/mol
LogP3.11
Rot. Bonds9

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

[(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl methanesulfonate (PubChem CID 53466764) has the molecular formula C20H23N3O6S2 and a molecular weight of 465.55 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl methanesulfonate
PubChem CID53466764
Molecular FormulaC20H23N3O6S2
Molecular Weight465.55 g/mol
Exact Mass465.10
IUPAC Name[(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@@H]1O
InChIInChI=1S/C20H23N3O6S2/c1-31(25,26)28-13-16-18(24)19(27-12-14-8-4-2-5-9-14)17(22-23-21)20(29-16)30-15-10-6-3-7-11-15/h2-11,16-20,24H,12-13H2,1H3/t16-,17-,18-,19-,20+/m1/s1
InChIKeyOLZFCKBIEMZVOB-WAPOTWQKSA-N
XLogP3.11
TPSA130.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl methanesulfonate with MolForge

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Launch Full Analysis

Related Compounds

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
(2S,3R,4R,5R,6R)-3-azido-5-phenylmethoxy-2-phenylsulfanyl-6-(trimethylsilyloxymethyl)oxan-4-ol
CID 11236514
(2R,3S,4R,5R,6S)-5-azido-3-phenylmethoxy-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-4-ol
CID 91098001
[(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)-5-azido-2-(hydroxymethyl)-3-phenylmethoxy-6-phenylsulfanyloxan-4-yl] acetate
CID 101247249
(3S,6S)-5-azido-4-butoxy-2-(butoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 173487436
(2S,3R,4R,5R,6S)-5-azido-2-(azidomethyl)-4-fluoro-6-(4-methylphenyl)sulfanyl-3-phenylmethoxyoxane
CID 168793354
(3R,4R,6R)-5-azido-6-methoxy-4-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 59621111
[(2R,3S,4R,5R,6S)-5-azido-4-phenylmethoxy-6-phenylsulfanyl-3-(trifluoromethylsulfonyloxy)oxan-2-yl]methyl 2,2,2-trichloroethanimidate
CID 11204594
(3R,6S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-phenylsulfanyloxan-3-ol
CID 154007896
[(2R,3S,4R,5R,6S)-5-azido-3-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfanyl-4-phenylmethoxyoxan-2-yl]methyl acetate
CID 132553905

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl methanesulfonate?
The IUPAC name of [(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl methanesulfonate (CID 53466764) is [(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl methanesulfonate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl methanesulfonate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@H]1O[C@@H](Sc2ccccc2)[C@H](N=[N+]=[N-])[C@@H](OCc2ccccc2)[C@@H]1O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl methanesulfonate?
The InChIKey is OLZFCKBIEMZVOB-WAPOTWQKSA-N. The full InChI is InChI=1S/C20H23N3O6S2/c1-31(25,26)28-13-16-18(24)19(27-12-14-8-4-2-5-9-14)17(22-23-21)20(29-16)30-15-10-6-3-7-11-15/h2-11,16-20,24H,12-13H2,1H3/t16-,17-,18-,19-,20+/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl methanesulfonate?
[(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl methanesulfonate has a molecular weight of 465.55 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-5-azido-3-hydroxy-4-phenylmethoxy-6-phenylsulfanyloxan-2-yl]methyl methanesulfonate is sourced from PubChem (CID 53466764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).