(3R,4S,5R)-2-(2-bromo-4,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C12H11BrCl2N2O4 — CID 46876933

IUPAC(3R,4S,5R)-2-(2-bromo-4,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1OC(n2c(Br)nc3c(Cl)cc(Cl)cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H11BrCl2N2O4/c13-12-16-8-5(15)1-4(14)2-6(8)17(12)11-10(20)9(19)7(3-18)21-11/h1-2,7,9-11,18-20H,3H2/t7-,9-,10-,11?/m1/s1
InChIKeyFWTBPWRFJYBXHI-HPFPYREMSA-N
MW398.04 g/mol
LogP1.72
Rot. Bonds2

About (3R,4S,5R)-2-(2-bromo-4,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(3R,4S,5R)-2-(2-bromo-4,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 46876933) has the molecular formula C12H11BrCl2N2O4 and a molecular weight of 398.04 g/mol. Its IUPAC name is (3R,4S,5R)-2-(2-bromo-4,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-(2-bromo-4,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID46876933
Molecular FormulaC12H11BrCl2N2O4
Molecular Weight398.04 g/mol
Exact Mass395.93
IUPAC Name(3R,4S,5R)-2-(2-bromo-4,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1OC(n2c(Br)nc3c(Cl)cc(Cl)cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C12H11BrCl2N2O4/c13-12-16-8-5(15)1-4(14)2-6(8)17(12)11-10(20)9(19)7(3-18)21-11/h1-2,7,9-11,18-20H,3H2/t7-,9-,10-,11?/m1/s1
InChIKeyFWTBPWRFJYBXHI-HPFPYREMSA-N
XLogP1.72
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
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 (3R,4S,5R)-2-(2-bromo-4,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-(2-bromo-4,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 46876933) is (3R,4S,5R)-2-(2-bromo-4,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-(2-bromo-4,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-(2-bromo-4,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1OC(n2c(Br)nc3c(Cl)cc(Cl)cc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5R)-2-(2-bromo-4,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is FWTBPWRFJYBXHI-HPFPYREMSA-N. The full InChI is InChI=1S/C12H11BrCl2N2O4/c13-12-16-8-5(15)1-4(14)2-6(8)17(12)11-10(20)9(19)7(3-18)21-11/h1-2,7,9-11,18-20H,3H2/t7-,9-,10-,11?/m1/s1.
What are the key properties of (3R,4S,5R)-2-(2-bromo-4,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-(2-bromo-4,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 398.04 g/mol, XLogP of 1.72, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-(2-bromo-4,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 46876933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).