(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol

C18H20N2O7S — CID 124767399

IUPAC(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol
SMILESO=[N+]([O-])c1cc(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(Sc2ccccc2)c1
InChIInChI=1S/C18H20N2O7S/c21-9-14-15(22)16(23)17(24)18(27-14)19-10-6-11(20(25)26)8-13(7-10)28-12-4-2-1-3-5-12/h1-8,14-19,21-24H,9H2/t14-,15+,16-,17+,18-/m1/s1
InChIKeyLWUWLBFOJMOOIA-MDMSPXHWSA-N
MW408.43 g/mol
LogP0.96
Rot. Bonds6

About (2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol

(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol (PubChem CID 124767399) has the molecular formula C18H20N2O7S and a molecular weight of 408.43 g/mol. Its IUPAC name is (2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol
PubChem CID124767399
Molecular FormulaC18H20N2O7S
Molecular Weight408.43 g/mol
Exact Mass408.10
IUPAC Name(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol
SMILESO=[N+]([O-])c1cc(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(Sc2ccccc2)c1
InChIInChI=1S/C18H20N2O7S/c21-9-14-15(22)16(23)17(24)18(27-14)19-10-6-11(20(25)26)8-13(7-10)28-12-4-2-1-3-5-12/h1-8,14-19,21-24H,9H2/t14-,15+,16-,17+,18-/m1/s1
InChIKeyLWUWLBFOJMOOIA-MDMSPXHWSA-N
XLogP0.96
TPSA145.32 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 50.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S,4R,5R,6S)-2-methyl-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol
CID 124767305
(2R,3S,4R,5R)-2-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol
CID 7123834
(2R,3R,4R,5S)-2-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol
CID 98396915
3-nitro-5-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid
CID 51422808
(2S,3S,4S,5S)-2-(hydroxymethyl)-5-(3-nitroanilino)oxolane-3,4-diol
CID 7065297
(2S,3S,4R,5R)-2-(hydroxymethyl)-5-(4-nitroanilino)oxolane-3,4-diol
CID 7106837
(6R)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 143582068
(2S,3R,4R,5R,6S)-2-anilino-6-(hydroxymethyl)oxane-3,4,5-triol
CID 6938933
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(2-nitroanilino)oxane-3,4,5-triol
CID 7065329
2-(hydroxymethyl)-6-(2-nitroanilino)oxane-3,4,5-triol
CID 2848943
2-(hydroxymethyl)-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol
CID 2848843
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol
CID 7069539

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol (CID 124767399) is (2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol is O=[N+]([O-])c1cc(N[C@@H]2O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)cc(Sc2ccccc2)c1.
What is the InChIKey of (2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol?
The InChIKey is LWUWLBFOJMOOIA-MDMSPXHWSA-N. The full InChI is InChI=1S/C18H20N2O7S/c21-9-14-15(22)16(23)17(24)18(27-14)19-10-6-11(20(25)26)8-13(7-10)28-12-4-2-1-3-5-12/h1-8,14-19,21-24H,9H2/t14-,15+,16-,17+,18-/m1/s1.
What are the key properties of (2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol?
(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol has a molecular weight of 408.43 g/mol, XLogP of 0.96, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol is sourced from PubChem (CID 124767399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).