(2S,3S,4S,5S)-2-(hydroxymethyl)-5-(3-nitroanilino)oxolane-3,4-diol

C11H14N2O6 — CID 7065297

IUPAC(2S,3S,4S,5S)-2-(hydroxymethyl)-5-(3-nitroanilino)oxolane-3,4-diol
SMILESO=[N+]([O-])c1cccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1
InChIInChI=1S/C11H14N2O6/c14-5-8-9(15)10(16)11(19-8)12-6-2-1-3-7(4-6)13(17)18/h1-4,8-12,14-16H,5H2/t8-,9+,10-,11-/m0/s1
InChIKeyPJTVTWRIKMCPKR-VLEAKVRGSA-N
MW270.24 g/mol
LogP-0.55
Rot. Bonds4

About (2S,3S,4S,5S)-2-(hydroxymethyl)-5-(3-nitroanilino)oxolane-3,4-diol

(2S,3S,4S,5S)-2-(hydroxymethyl)-5-(3-nitroanilino)oxolane-3,4-diol (PubChem CID 7065297) has the molecular formula C11H14N2O6 and a molecular weight of 270.24 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2-(hydroxymethyl)-5-(3-nitroanilino)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,5S)-2-(hydroxymethyl)-5-(3-nitroanilino)oxolane-3,4-diol
PubChem CID7065297
Molecular FormulaC11H14N2O6
Molecular Weight270.24 g/mol
Exact Mass270.09
IUPAC Name(2S,3S,4S,5S)-2-(hydroxymethyl)-5-(3-nitroanilino)oxolane-3,4-diol
SMILESO=[N+]([O-])c1cccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1
InChIInChI=1S/C11H14N2O6/c14-5-8-9(15)10(16)11(19-8)12-6-2-1-3-7(4-6)13(17)18/h1-4,8-12,14-16H,5H2/t8-,9+,10-,11-/m0/s1
InChIKeyPJTVTWRIKMCPKR-VLEAKVRGSA-N
XLogP-0.55
TPSA125.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-0.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4R,5R)-2-(hydroxymethyl)-5-(4-nitroanilino)oxolane-3,4-diol
CID 7106837
(2S,3S,4S,5S)-2-[(1R)-1,2-dihydroxyethyl]-5-(3-nitroanilino)oxolane-3,4-diol
CID 7231161
(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-(3-nitro-5-phenylsulfanylanilino)oxane-3,4,5-triol
CID 124767399
3-nitro-5-[[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]benzoic acid
CID 51422808
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol
CID 7069539
2-(hydroxymethyl)-6-(2-methyl-4-nitroanilino)oxane-3,4,5-triol
CID 2848843
(2S,3R,4S,5R)-2-(3-nitroanilino)oxane-3,4,5-triol
CID 1361039
(2R,3S,4S,5S)-2-(3-nitroanilino)oxane-3,4,5-triol
CID 124797923
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-(3-methylanilino)oxane-3,4,5-triol
CID 131865322
(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,5R)-2-[4-[[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]anilino]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11836445

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-2-(hydroxymethyl)-5-(3-nitroanilino)oxolane-3,4-diol?
The IUPAC name of (2S,3S,4S,5S)-2-(hydroxymethyl)-5-(3-nitroanilino)oxolane-3,4-diol (CID 7065297) is (2S,3S,4S,5S)-2-(hydroxymethyl)-5-(3-nitroanilino)oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4S,5S)-2-(hydroxymethyl)-5-(3-nitroanilino)oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4S,5S)-2-(hydroxymethyl)-5-(3-nitroanilino)oxolane-3,4-diol is O=[N+]([O-])c1cccc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c1.
What is the InChIKey of (2S,3S,4S,5S)-2-(hydroxymethyl)-5-(3-nitroanilino)oxolane-3,4-diol?
The InChIKey is PJTVTWRIKMCPKR-VLEAKVRGSA-N. The full InChI is InChI=1S/C11H14N2O6/c14-5-8-9(15)10(16)11(19-8)12-6-2-1-3-7(4-6)13(17)18/h1-4,8-12,14-16H,5H2/t8-,9+,10-,11-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-2-(hydroxymethyl)-5-(3-nitroanilino)oxolane-3,4-diol?
(2S,3S,4S,5S)-2-(hydroxymethyl)-5-(3-nitroanilino)oxolane-3,4-diol has a molecular weight of 270.24 g/mol, XLogP of -0.55, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-2-(hydroxymethyl)-5-(3-nitroanilino)oxolane-3,4-diol is sourced from PubChem (CID 7065297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).