(2R,5S)-5-fluoro-6-(hydroxymethyl)-2-(2-nitroimidazol-1-yl)oxane-3,4-diol

C9H12FN3O6 — CID 134862484

IUPAC(2R,5S)-5-fluoro-6-(hydroxymethyl)-2-(2-nitroimidazol-1-yl)oxane-3,4-diol
SMILESO=[N+]([O-])c1nccn1[C@@H]1OC(CO)[C@@H](F)C(O)C1O
InChIInChI=1S/C9H12FN3O6/c10-5-4(3-14)19-8(7(16)6(5)15)12-2-1-11-9(12)13(17)18/h1-2,4-8,14-16H,3H2/t4?,5-,6?,7?,8-/m1/s1
InChIKeyMADZWLALDMYCHH-SSULDBOMSA-N
MW277.21 g/mol
LogP-1.26
Rot. Bonds3

About (2R,5S)-5-fluoro-6-(hydroxymethyl)-2-(2-nitroimidazol-1-yl)oxane-3,4-diol

(2R,5S)-5-fluoro-6-(hydroxymethyl)-2-(2-nitroimidazol-1-yl)oxane-3,4-diol (PubChem CID 134862484) has the molecular formula C9H12FN3O6 and a molecular weight of 277.21 g/mol. Its IUPAC name is (2R,5S)-5-fluoro-6-(hydroxymethyl)-2-(2-nitroimidazol-1-yl)oxane-3,4-diol.

Molecular Properties

Compound Name(2R,5S)-5-fluoro-6-(hydroxymethyl)-2-(2-nitroimidazol-1-yl)oxane-3,4-diol
PubChem CID134862484
Molecular FormulaC9H12FN3O6
Molecular Weight277.21 g/mol
Exact Mass277.07
IUPAC Name(2R,5S)-5-fluoro-6-(hydroxymethyl)-2-(2-nitroimidazol-1-yl)oxane-3,4-diol
SMILESO=[N+]([O-])c1nccn1[C@@H]1OC(CO)[C@@H](F)C(O)C1O
InChIInChI=1S/C9H12FN3O6/c10-5-4(3-14)19-8(7(16)6(5)15)12-2-1-11-9(12)13(17)18/h1-2,4-8,14-16H,3H2/t4?,5-,6?,7?,8-/m1/s1
InChIKeyMADZWLALDMYCHH-SSULDBOMSA-N
XLogP-1.26
TPSA130.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.21
LogP ≤ 5-1.26
H-Bond Donors ≤ 53
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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Related Compounds

(2S,3S,4S,5S)-2-((123I)iodomethyl)-5-(2-nitroimidazol-1-yl)oxolane-3,4-diol
CID 71449630
[(2R,3R,4R,5S)-4-acetyloxy-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] acetate
CID 56648421
(2R,3R,4S,5S)-2-(2-nitroimidazol-1-yl)oxane-3,4,5-triol
CID 10800374
(2R,3R,4R,5R)-5-(125I)iodo-2-(2-nitroimidazol-1-yl)oxane-3,4-diol
CID 10498238
(2R,3S,4R,5S)-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxyoxolane-3,4-diol
CID 101235214
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(2-nitroimidazol-1-yl)thiane-3,4,5-triol
CID 101124387
(2S,3S,4S,5R)-2-(2-aminoimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 45093396
(2R,3R,4S,5R)-2-(5-chloro-4-nitroimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 15137881
4-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3-oxopyrazine-2-carboxamide
CID 70022399
(2R,3S,4R,5R)-2-(hydroxy(113C)methyl)-5-(5-nitroimidazol-1-yl)oxolane-3,4-diol
CID 11184159
(2R,3S,4R)-2-(hydroxymethyl)-5-(4-nitroimidazol-1-yl)oxolane-3,4-diol
CID 11481961
1-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 70641093

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-fluoro-6-(hydroxymethyl)-2-(2-nitroimidazol-1-yl)oxane-3,4-diol?
The IUPAC name of (2R,5S)-5-fluoro-6-(hydroxymethyl)-2-(2-nitroimidazol-1-yl)oxane-3,4-diol (CID 134862484) is (2R,5S)-5-fluoro-6-(hydroxymethyl)-2-(2-nitroimidazol-1-yl)oxane-3,4-diol.
What is the SMILES notation for (2R,5S)-5-fluoro-6-(hydroxymethyl)-2-(2-nitroimidazol-1-yl)oxane-3,4-diol?
The canonical SMILES for (2R,5S)-5-fluoro-6-(hydroxymethyl)-2-(2-nitroimidazol-1-yl)oxane-3,4-diol is O=[N+]([O-])c1nccn1[C@@H]1OC(CO)[C@@H](F)C(O)C1O.
What is the InChIKey of (2R,5S)-5-fluoro-6-(hydroxymethyl)-2-(2-nitroimidazol-1-yl)oxane-3,4-diol?
The InChIKey is MADZWLALDMYCHH-SSULDBOMSA-N. The full InChI is InChI=1S/C9H12FN3O6/c10-5-4(3-14)19-8(7(16)6(5)15)12-2-1-11-9(12)13(17)18/h1-2,4-8,14-16H,3H2/t4?,5-,6?,7?,8-/m1/s1.
What are the key properties of (2R,5S)-5-fluoro-6-(hydroxymethyl)-2-(2-nitroimidazol-1-yl)oxane-3,4-diol?
(2R,5S)-5-fluoro-6-(hydroxymethyl)-2-(2-nitroimidazol-1-yl)oxane-3,4-diol has a molecular weight of 277.21 g/mol, XLogP of -1.26, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-fluoro-6-(hydroxymethyl)-2-(2-nitroimidazol-1-yl)oxane-3,4-diol is sourced from PubChem (CID 134862484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).