2-(hydroxymethyl)-6-(2-nitroimidazol-1-yl)oxane-3,4,5-triol

C9H13N3O7 — CID 23275164

IUPAC2-(hydroxymethyl)-6-(2-nitroimidazol-1-yl)oxane-3,4,5-triol
SMILESO=[N+]([O-])c1nccn1C1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C9H13N3O7/c13-3-4-5(14)6(15)7(16)8(19-4)11-2-1-10-9(11)12(17)18/h1-2,4-8,13-16H,3H2
InChIKeyBMKDKPXJEMSCKS-UHFFFAOYSA-N
MW275.22 g/mol
LogP-2.24
Rot. Bonds3

About 2-(hydroxymethyl)-6-(2-nitroimidazol-1-yl)oxane-3,4,5-triol

2-(hydroxymethyl)-6-(2-nitroimidazol-1-yl)oxane-3,4,5-triol (PubChem CID 23275164) has the molecular formula C9H13N3O7 and a molecular weight of 275.22 g/mol. Its IUPAC name is 2-(hydroxymethyl)-6-(2-nitroimidazol-1-yl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-(hydroxymethyl)-6-(2-nitroimidazol-1-yl)oxane-3,4,5-triol
PubChem CID23275164
Molecular FormulaC9H13N3O7
Molecular Weight275.22 g/mol
Exact Mass275.08
IUPAC Name2-(hydroxymethyl)-6-(2-nitroimidazol-1-yl)oxane-3,4,5-triol
SMILESO=[N+]([O-])c1nccn1C1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C9H13N3O7/c13-3-4-5(14)6(15)7(16)8(19-4)11-2-1-10-9(11)12(17)18/h1-2,4-8,13-16H,3H2
InChIKeyBMKDKPXJEMSCKS-UHFFFAOYSA-N
XLogP-2.24
TPSA151.11 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 5-2.24
H-Bond Donors ≤ 54
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-6-(2-nitroimidazol-1-yl)oxane-3,4,5-triol?
The IUPAC name of 2-(hydroxymethyl)-6-(2-nitroimidazol-1-yl)oxane-3,4,5-triol (CID 23275164) is 2-(hydroxymethyl)-6-(2-nitroimidazol-1-yl)oxane-3,4,5-triol.
What is the SMILES notation for 2-(hydroxymethyl)-6-(2-nitroimidazol-1-yl)oxane-3,4,5-triol?
The canonical SMILES for 2-(hydroxymethyl)-6-(2-nitroimidazol-1-yl)oxane-3,4,5-triol is O=[N+]([O-])c1nccn1C1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-(hydroxymethyl)-6-(2-nitroimidazol-1-yl)oxane-3,4,5-triol?
The InChIKey is BMKDKPXJEMSCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O7/c13-3-4-5(14)6(15)7(16)8(19-4)11-2-1-10-9(11)12(17)18/h1-2,4-8,13-16H,3H2.
What are the key properties of 2-(hydroxymethyl)-6-(2-nitroimidazol-1-yl)oxane-3,4,5-triol?
2-(hydroxymethyl)-6-(2-nitroimidazol-1-yl)oxane-3,4,5-triol has a molecular weight of 275.22 g/mol, XLogP of -2.24, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-6-(2-nitroimidazol-1-yl)oxane-3,4,5-triol is sourced from PubChem (CID 23275164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).