(2S,3S,4S,5S)-2-((123I)iodomethyl)-5-(2-nitroimidazol-1-yl)oxolane-3,4-diol

C8H10IN3O5 — CID 71449630

IUPAC(2S,3S,4S,5S)-2-((123I)iodomethyl)-5-(2-nitroimidazol-1-yl)oxolane-3,4-diol
SMILESO=[N+]([O-])c1nccn1[C@H]1O[C@H](C[123I])[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H10IN3O5/c9-3-4-5(13)6(14)7(17-4)11-2-1-10-8(11)12(15)16/h1-2,4-7,13-14H,3H2/t4-,5-,6+,7+/m1/s1/i9-4
InChIKeyFWNOUYXMHAJQMU-FABMBBJFSA-N
MW351.09 g/mol
LogP-0.15
Rot. Bonds3

About (2S,3S,4S,5S)-2-((123I)iodomethyl)-5-(2-nitroimidazol-1-yl)oxolane-3,4-diol

(2S,3S,4S,5S)-2-((123I)iodomethyl)-5-(2-nitroimidazol-1-yl)oxolane-3,4-diol (PubChem CID 71449630) has the molecular formula C8H10IN3O5 and a molecular weight of 351.09 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2-((123I)iodomethyl)-5-(2-nitroimidazol-1-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,5S)-2-((123I)iodomethyl)-5-(2-nitroimidazol-1-yl)oxolane-3,4-diol
PubChem CID71449630
Molecular FormulaC8H10IN3O5
Molecular Weight351.09 g/mol
Exact Mass350.97
IUPAC Name(2S,3S,4S,5S)-2-((123I)iodomethyl)-5-(2-nitroimidazol-1-yl)oxolane-3,4-diol
SMILESO=[N+]([O-])c1nccn1[C@H]1O[C@H](C[123I])[C@@H](O)[C@@H]1O
InChIInChI=1S/C8H10IN3O5/c9-3-4-5(13)6(14)7(17-4)11-2-1-10-8(11)12(15)16/h1-2,4-7,13-14H,3H2/t4-,5-,6+,7+/m1/s1/i9-4
InChIKeyFWNOUYXMHAJQMU-FABMBBJFSA-N
XLogP-0.15
TPSA110.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.09
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'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
(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,3R,4R,5S)-4-acetyloxy-2-(hydroxymethyl)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] acetate
CID 56648421
(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
[(3S,4R)-2-(aminomethyl)-4-(2-methylpropanoyloxy)-5-(2-nitroimidazol-1-yl)oxolan-3-yl] 2,2-dimethylpropanoate
CID 155606170
[(2R,3S,4S,5R,6S)-3,4,5-tribenzoyloxy-6-(2-nitroimidazol-1-yl)oxan-2-yl]methyl benzoate
CID 102250450
(2R,3R,4S,5R)-2-(5-chloro-4-nitroimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 15137881
(2S,3S,4S,5R)-2-(2-aminoimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 45093396
1-ethyl-2-nitroimidazole
CID 19802537
(2R,3S,4R,5R)-2-(hydroxy(113C)methyl)-5-(5-nitroimidazol-1-yl)oxolane-3,4-diol
CID 11184159

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-2-((123I)iodomethyl)-5-(2-nitroimidazol-1-yl)oxolane-3,4-diol?
The IUPAC name of (2S,3S,4S,5S)-2-((123I)iodomethyl)-5-(2-nitroimidazol-1-yl)oxolane-3,4-diol (CID 71449630) is (2S,3S,4S,5S)-2-((123I)iodomethyl)-5-(2-nitroimidazol-1-yl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4S,5S)-2-((123I)iodomethyl)-5-(2-nitroimidazol-1-yl)oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4S,5S)-2-((123I)iodomethyl)-5-(2-nitroimidazol-1-yl)oxolane-3,4-diol is O=[N+]([O-])c1nccn1[C@H]1O[C@H](C[123I])[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5S)-2-((123I)iodomethyl)-5-(2-nitroimidazol-1-yl)oxolane-3,4-diol?
The InChIKey is FWNOUYXMHAJQMU-FABMBBJFSA-N. The full InChI is InChI=1S/C8H10IN3O5/c9-3-4-5(13)6(14)7(17-4)11-2-1-10-8(11)12(15)16/h1-2,4-7,13-14H,3H2/t4-,5-,6+,7+/m1/s1/i9-4.
What are the key properties of (2S,3S,4S,5S)-2-((123I)iodomethyl)-5-(2-nitroimidazol-1-yl)oxolane-3,4-diol?
(2S,3S,4S,5S)-2-((123I)iodomethyl)-5-(2-nitroimidazol-1-yl)oxolane-3,4-diol has a molecular weight of 351.09 g/mol, XLogP of -0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-2-((123I)iodomethyl)-5-(2-nitroimidazol-1-yl)oxolane-3,4-diol is sourced from PubChem (CID 71449630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).