(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxyoxolane-3,4-diol

C8H11N3O7 — CID 101235214

IUPAC(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxyoxolane-3,4-diol
SMILESO=[N+]([O-])c1nccn1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C8H11N3O7/c12-3-4-5(13)6(14)7(17-4)18-10-2-1-9-8(10)11(15)16/h1-2,4-7,12-14H,3H2/t4-,5-,6-,7+/m1/s1
InChIKeyWKWLVEYEARCJRH-GBNDHIKLSA-N
MW261.19 g/mol
LogP-2.34
Rot. Bonds4

About (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxyoxolane-3,4-diol

(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxyoxolane-3,4-diol (PubChem CID 101235214) has the molecular formula C8H11N3O7 and a molecular weight of 261.19 g/mol. Its IUPAC name is (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxyoxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxyoxolane-3,4-diol
PubChem CID101235214
Molecular FormulaC8H11N3O7
Molecular Weight261.19 g/mol
Exact Mass261.06
IUPAC Name(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxyoxolane-3,4-diol
SMILESO=[N+]([O-])c1nccn1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C8H11N3O7/c12-3-4-5(13)6(14)7(17-4)18-10-2-1-9-8(10)11(15)16/h1-2,4-7,12-14H,3H2/t4-,5-,6-,7+/m1/s1
InChIKeyWKWLVEYEARCJRH-GBNDHIKLSA-N
XLogP-2.34
TPSA140.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.19
LogP ≤ 5-2.34
H-Bond Donors ≤ 53
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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Related Compounds

(2R,5S)-5-fluoro-6-(hydroxymethyl)-2-(2-nitroimidazol-1-yl)oxane-3,4-diol
CID 134862484
[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] nitrate
CID 67707538
(2S,3S,4S,5S)-2-((123I)iodomethyl)-5-(2-nitroimidazol-1-yl)oxolane-3,4-diol
CID 71449630
(3S,4S,6R)-2-(hydroxymethyl)-6-(4-nitrophenoxy)oxane-3,4,5-triol
CID 70933922
(2R,3S,4S,5S)-2-(hydroxymethyl)-6-(2-nitrophenoxy)oxane-3,4,5-triol
CID 54014803
[(2R,3R,4R,5S)-4-acetyloxy-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] acetate
CID 56648421
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-(5-nitrofuran-2-yl)oxyoxane-3,4,5-triol
CID 10424348
(2S,3R,4S,5S,6R)-2-(2,6-dichloro-4-nitrophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 18651653
(2S,3R,4R,5S)-2-(2,4-dinitrophenoxy)-5-(hydroxymethyl)oxolane-3,4-diol
CID 14161009
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-nitroimidazol-1-yl)thiane-3,4,5-triol
CID 101124387
(2R,3S,4S)-2-(hydroxymethyl)-5-(2-nitro-1H-imidazol-5-yl)oxolane-3,4-diol
CID 142547181
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-indol-1-yloxyoxane-3,4,5-triol
CID 173129842

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxyoxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxyoxolane-3,4-diol (CID 101235214) is (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxyoxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxyoxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxyoxolane-3,4-diol is O=[N+]([O-])c1nccn1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxyoxolane-3,4-diol?
The InChIKey is WKWLVEYEARCJRH-GBNDHIKLSA-N. The full InChI is InChI=1S/C8H11N3O7/c12-3-4-5(13)6(14)7(17-4)18-10-2-1-9-8(10)11(15)16/h1-2,4-7,12-14H,3H2/t4-,5-,6-,7+/m1/s1.
What are the key properties of (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxyoxolane-3,4-diol?
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxyoxolane-3,4-diol has a molecular weight of 261.19 g/mol, XLogP of -2.34, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxyoxolane-3,4-diol is sourced from PubChem (CID 101235214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).