(2R,3R,4R,5R)-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxane-3,4,5-triol

C12H11BrCl2N2O4 — CID 3006317

IUPAC(2R,3R,4R,5R)-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxane-3,4,5-triol
SMILESO[C@@H]1[C@H](O)[C@H](O)CO[C@H]1n1c(Br)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C12H11BrCl2N2O4/c13-12-16-6-1-4(14)5(15)2-7(6)17(12)11-10(20)9(19)8(18)3-21-11/h1-2,8-11,18-20H,3H2/t8-,9-,10-,11-/m1/s1
InChIKeyOOAVDXDURLPULP-GWOFURMSSA-N
MW398.04 g/mol
LogP1.72
Rot. Bonds1

About (2R,3R,4R,5R)-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxane-3,4,5-triol

(2R,3R,4R,5R)-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxane-3,4,5-triol (PubChem CID 3006317) has the molecular formula C12H11BrCl2N2O4 and a molecular weight of 398.04 g/mol. Its IUPAC name is (2R,3R,4R,5R)-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxane-3,4,5-triol
PubChem CID3006317
Molecular FormulaC12H11BrCl2N2O4
Molecular Weight398.04 g/mol
Exact Mass395.93
IUPAC Name(2R,3R,4R,5R)-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxane-3,4,5-triol
SMILESO[C@@H]1[C@H](O)[C@H](O)CO[C@H]1n1c(Br)nc2cc(Cl)c(Cl)cc21
InChIInChI=1S/C12H11BrCl2N2O4/c13-12-16-6-1-4(14)5(15)2-7(6)17(12)11-10(20)9(19)8(18)3-21-11/h1-2,8-11,18-20H,3H2/t8-,9-,10-,11-/m1/s1
InChIKeyOOAVDXDURLPULP-GWOFURMSSA-N
XLogP1.72
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.04
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5R)-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxane-3,4,5-triol (CID 3006317) is (2R,3R,4R,5R)-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5R)-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5R)-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxane-3,4,5-triol is O[C@@H]1[C@H](O)[C@H](O)CO[C@H]1n1c(Br)nc2cc(Cl)c(Cl)cc21.
What is the InChIKey of (2R,3R,4R,5R)-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxane-3,4,5-triol?
The InChIKey is OOAVDXDURLPULP-GWOFURMSSA-N. The full InChI is InChI=1S/C12H11BrCl2N2O4/c13-12-16-6-1-4(14)5(15)2-7(6)17(12)11-10(20)9(19)8(18)3-21-11/h1-2,8-11,18-20H,3H2/t8-,9-,10-,11-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxane-3,4,5-triol?
(2R,3R,4R,5R)-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxane-3,4,5-triol has a molecular weight of 398.04 g/mol, XLogP of 1.72, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)oxane-3,4,5-triol is sourced from PubChem (CID 3006317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).