(2R,3R,4R,5S,6S)-5-azido-6-(benzenesulfinyl)-2-methyloxane-3,4-diol

C12H15N3O4S — CID 57133235

IUPAC(2R,3R,4R,5S,6S)-5-azido-6-(benzenesulfinyl)-2-methyloxane-3,4-diol
SMILESC[C@H]1O[C@@H](S(=O)c2ccccc2)[C@@H](N=[N+]=[N-])[C@@H](O)[C@H]1O
InChIInChI=1S/C12H15N3O4S/c1-7-10(16)11(17)9(14-15-13)12(19-7)20(18)8-5-3-2-4-6-8/h2-7,9-12,16-17H,1H3/t7-,9+,10+,11-,12+,20?/m1/s1
InChIKeyZSAGUXBFQJDBGR-JZCLOGRFSA-N
MW297.34 g/mol
LogP0.94
Rot. Bonds3

About (2R,3R,4R,5S,6S)-5-azido-6-(benzenesulfinyl)-2-methyloxane-3,4-diol

(2R,3R,4R,5S,6S)-5-azido-6-(benzenesulfinyl)-2-methyloxane-3,4-diol (PubChem CID 57133235) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is (2R,3R,4R,5S,6S)-5-azido-6-(benzenesulfinyl)-2-methyloxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S,6S)-5-azido-6-(benzenesulfinyl)-2-methyloxane-3,4-diol
PubChem CID57133235
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC Name(2R,3R,4R,5S,6S)-5-azido-6-(benzenesulfinyl)-2-methyloxane-3,4-diol
SMILESC[C@H]1O[C@@H](S(=O)c2ccccc2)[C@@H](N=[N+]=[N-])[C@@H](O)[C@H]1O
InChIInChI=1S/C12H15N3O4S/c1-7-10(16)11(17)9(14-15-13)12(19-7)20(18)8-5-3-2-4-6-8/h2-7,9-12,16-17H,1H3/t7-,9+,10+,11-,12+,20?/m1/s1
InChIKeyZSAGUXBFQJDBGR-JZCLOGRFSA-N
XLogP0.94
TPSA115.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (2R,3R,4R,5S,6S)-5-azido-6-(benzenesulfinyl)-2-methyloxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S,6S)-5-azido-6-(benzenesulfinyl)-2-methyloxane-3,4-diol (CID 57133235) is (2R,3R,4R,5S,6S)-5-azido-6-(benzenesulfinyl)-2-methyloxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S,6S)-5-azido-6-(benzenesulfinyl)-2-methyloxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S,6S)-5-azido-6-(benzenesulfinyl)-2-methyloxane-3,4-diol is C[C@H]1O[C@@H](S(=O)c2ccccc2)[C@@H](N=[N+]=[N-])[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5S,6S)-5-azido-6-(benzenesulfinyl)-2-methyloxane-3,4-diol?
The InChIKey is ZSAGUXBFQJDBGR-JZCLOGRFSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-7-10(16)11(17)9(14-15-13)12(19-7)20(18)8-5-3-2-4-6-8/h2-7,9-12,16-17H,1H3/t7-,9+,10+,11-,12+,20?/m1/s1.
What are the key properties of (2R,3R,4R,5S,6S)-5-azido-6-(benzenesulfinyl)-2-methyloxane-3,4-diol?
(2R,3R,4R,5S,6S)-5-azido-6-(benzenesulfinyl)-2-methyloxane-3,4-diol has a molecular weight of 297.34 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6S)-5-azido-6-(benzenesulfinyl)-2-methyloxane-3,4-diol is sourced from PubChem (CID 57133235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).