(2S,3S,4R,5R)-2-(bromomethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol

C12H10BrCl3N2O3 — CID 516055

IUPAC(2S,3S,4R,5R)-2-(bromomethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](CBr)O[C@H]1n1c(Cl)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C12H10BrCl3N2O3/c13-3-8-9(19)10(20)11(21-8)18-7-2-5(15)4(14)1-6(7)17-12(18)16/h1-2,8-11,19-20H,3H2/t8-,9-,10-,11-/m1/s1
InChIKeyVGJBABRJAXMGPI-GWOFURMSSA-N
MW416.49 g/mol
LogP3.01
Rot. Bonds2

About (2S,3S,4R,5R)-2-(bromomethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol

(2S,3S,4R,5R)-2-(bromomethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol (PubChem CID 516055) has the molecular formula C12H10BrCl3N2O3 and a molecular weight of 416.49 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(bromomethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-(bromomethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
PubChem CID516055
Molecular FormulaC12H10BrCl3N2O3
Molecular Weight416.49 g/mol
Exact Mass413.89
IUPAC Name(2S,3S,4R,5R)-2-(bromomethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](CBr)O[C@H]1n1c(Cl)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C12H10BrCl3N2O3/c13-3-8-9(19)10(20)11(21-8)18-7-2-5(15)4(14)1-6(7)17-12(18)16/h1-2,8-11,19-20H,3H2/t8-,9-,10-,11-/m1/s1
InChIKeyVGJBABRJAXMGPI-GWOFURMSSA-N
XLogP3.01
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S,3S,4R)-2-(chloromethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
CID 46876948
acetic acid;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
CID 21146654
(2R,3S,4R,5R)-2-(butoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
CID 516052
[(2R,3S,4R,5R)-4-hydroxy-2-(methoxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolan-3-yl] acetate
CID 21307920
(2S,3S,4S,5R)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 126539965
(2R,3R,4S,5S)-2-(chloromethyl)-5-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]oxolane-3,4-diol
CID 70022413
2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-5-methyloxolane-3,4-diol
CID 22995449
(2S,3S,4R,5S)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;methanol
CID 57413687
(3R,4S,5R)-2-[2-[(4-bromophenyl)methylsulfanyl]-5,6-dichlorobenzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875787
2-[5,6-dichloro-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]benzimidazol-2-yl]sulfanylacetonitrile
CID 513034
(2S,3S,4R,5S)-2-[5,6-dichloro-2-(cyclohexylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 54173322
[(2R,3S,4R,5R)-5-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 11467618

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-(bromomethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol?
The IUPAC name of (2S,3S,4R,5R)-2-(bromomethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol (CID 516055) is (2S,3S,4R,5R)-2-(bromomethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R)-2-(bromomethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-2-(bromomethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](CBr)O[C@H]1n1c(Cl)nc2cc(Cl)c(Cl)cc21.
What is the InChIKey of (2S,3S,4R,5R)-2-(bromomethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol?
The InChIKey is VGJBABRJAXMGPI-GWOFURMSSA-N. The full InChI is InChI=1S/C12H10BrCl3N2O3/c13-3-8-9(19)10(20)11(21-8)18-7-2-5(15)4(14)1-6(7)17-12(18)16/h1-2,8-11,19-20H,3H2/t8-,9-,10-,11-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2-(bromomethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol?
(2S,3S,4R,5R)-2-(bromomethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol has a molecular weight of 416.49 g/mol, XLogP of 3.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-(bromomethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol is sourced from PubChem (CID 516055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).