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

C12H11BrCl2N2O4 — CID 10668527

IUPAC(2S,3S,4R,5R)-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H11BrCl2N2O4/c13-12-16-6-1-4(14)5(15)2-7(6)17(12)11-10(20)9(19)8(3-18)21-11/h1-2,8-11,18-20H,3H2/t8-,9+,10+,11+/m1/s1
InChIKeyNMAMPJIAXSGTLN-RCWTZXSCSA-N
MW398.04 g/mol
LogP1.72
Rot. Bonds2

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

(2S,3S,4R,5R)-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 10668527) has the molecular formula C12H11BrCl2N2O4 and a molecular weight of 398.04 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID10668527
Molecular FormulaC12H11BrCl2N2O4
Molecular Weight398.04 g/mol
Exact Mass395.93
IUPAC Name(2S,3S,4R,5R)-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H11BrCl2N2O4/c13-12-16-6-1-4(14)5(15)2-7(6)17(12)11-10(20)9(19)8(3-18)21-11/h1-2,8-11,18-20H,3H2/t8-,9+,10+,11+/m1/s1
InChIKeyNMAMPJIAXSGTLN-RCWTZXSCSA-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 (2S,3S,4R,5R)-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2S,3S,4R,5R)-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 10668527) is (2S,3S,4R,5R)-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5R)-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2S,3S,4R,5R)-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@H](n2c(Br)nc3cc(Cl)c(Cl)cc32)[C@@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is NMAMPJIAXSGTLN-RCWTZXSCSA-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(3-18)21-11/h1-2,8-11,18-20H,3H2/t8-,9+,10+,11+/m1/s1.
What are the key properties of (2S,3S,4R,5R)-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2S,3S,4R,5R)-2-(2-bromo-5,6-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 (2S,3S,4R,5R)-2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 10668527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).