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

C12H16N2O7 — CID 7153178

IUPAC(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitroanilino)oxane-3,4,5-triol
SMILESO=[N+]([O-])c1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C12H16N2O7/c15-5-8-9(16)10(17)11(18)12(21-8)13-6-1-3-7(4-2-6)14(19)20/h1-4,8-13,15-18H,5H2/t8-,9+,10+,11-,12-/m1/s1
InChIKeyONVNCZJMOXIVHT-YBXAARCKSA-N
MW300.27 g/mol
LogP-1.19
Rot. Bonds4

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

(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitroanilino)oxane-3,4,5-triol (PubChem CID 7153178) has the molecular formula C12H16N2O7 and a molecular weight of 300.27 g/mol. Its IUPAC name is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitroanilino)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitroanilino)oxane-3,4,5-triol
PubChem CID7153178
Molecular FormulaC12H16N2O7
Molecular Weight300.27 g/mol
Exact Mass300.10
IUPAC Name(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitroanilino)oxane-3,4,5-triol
SMILESO=[N+]([O-])c1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C12H16N2O7/c15-5-8-9(16)10(17)11(18)12(21-8)13-6-1-3-7(4-2-6)14(19)20/h1-4,8-13,15-18H,5H2/t8-,9+,10+,11-,12-/m1/s1
InChIKeyONVNCZJMOXIVHT-YBXAARCKSA-N
XLogP-1.19
TPSA145.32 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 5-1.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitroanilino)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitroanilino)oxane-3,4,5-triol (CID 7153178) is (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitroanilino)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitroanilino)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitroanilino)oxane-3,4,5-triol is O=[N+]([O-])c1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitroanilino)oxane-3,4,5-triol?
The InChIKey is ONVNCZJMOXIVHT-YBXAARCKSA-N. The full InChI is InChI=1S/C12H16N2O7/c15-5-8-9(16)10(17)11(18)12(21-8)13-6-1-3-7(4-2-6)14(19)20/h1-4,8-13,15-18H,5H2/t8-,9+,10+,11-,12-/m1/s1.
What are the key properties of (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitroanilino)oxane-3,4,5-triol?
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitroanilino)oxane-3,4,5-triol has a molecular weight of 300.27 g/mol, XLogP of -1.19, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(4-nitroanilino)oxane-3,4,5-triol is sourced from PubChem (CID 7153178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).