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

C14H17N3O5S — CID 91614006

IUPAC[(2S,3R,4S,5R,6R)-4-azido-5-hydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](N=[N+]=[N-])[C@@H](O)[C@@H](CO)O[C@H]1Sc1ccccc1
InChIInChI=1S/C14H17N3O5S/c1-8(19)21-13-11(16-17-15)12(20)10(7-18)22-14(13)23-9-5-3-2-4-6-9/h2-6,10-14,18,20H,7H2,1H3/t10-,11+,12+,13-,14+/m1/s1
InChIKeyHODLKGZXSLTXMX-HTOAHKCRSA-N
MW339.37 g/mol
LogP1.47
Rot. Bonds5

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

[(2S,3R,4S,5R,6R)-4-azido-5-hydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl] acetate (PubChem CID 91614006) has the molecular formula C14H17N3O5S and a molecular weight of 339.37 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-4-azido-5-hydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-4-azido-5-hydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
PubChem CID91614006
Molecular FormulaC14H17N3O5S
Molecular Weight339.37 g/mol
Exact Mass339.09
IUPAC Name[(2S,3R,4S,5R,6R)-4-azido-5-hydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](N=[N+]=[N-])[C@@H](O)[C@@H](CO)O[C@H]1Sc1ccccc1
InChIInChI=1S/C14H17N3O5S/c1-8(19)21-13-11(16-17-15)12(20)10(7-18)22-14(13)23-9-5-3-2-4-6-9/h2-6,10-14,18,20H,7H2,1H3/t10-,11+,12+,13-,14+/m1/s1
InChIKeyHODLKGZXSLTXMX-HTOAHKCRSA-N
XLogP1.47
TPSA124.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.37
LogP ≤ 51.47
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-4-azido-5-hydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl] acetate?
The IUPAC name of [(2S,3R,4S,5R,6R)-4-azido-5-hydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl] acetate (CID 91614006) is [(2S,3R,4S,5R,6R)-4-azido-5-hydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-4-azido-5-hydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-4-azido-5-hydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](N=[N+]=[N-])[C@@H](O)[C@@H](CO)O[C@H]1Sc1ccccc1.
What is the InChIKey of [(2S,3R,4S,5R,6R)-4-azido-5-hydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl] acetate?
The InChIKey is HODLKGZXSLTXMX-HTOAHKCRSA-N. The full InChI is InChI=1S/C14H17N3O5S/c1-8(19)21-13-11(16-17-15)12(20)10(7-18)22-14(13)23-9-5-3-2-4-6-9/h2-6,10-14,18,20H,7H2,1H3/t10-,11+,12+,13-,14+/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-4-azido-5-hydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl] acetate?
[(2S,3R,4S,5R,6R)-4-azido-5-hydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl] acetate has a molecular weight of 339.37 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-4-azido-5-hydroxy-6-(hydroxymethyl)-2-phenylsulfanyloxan-3-yl] acetate is sourced from PubChem (CID 91614006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).