(2R,3R,4S,5R)-2-(2-bromo-6,7-dichloroimidazo[4,5-b]quinolin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

C15H12BrCl2N3O4 — CID 100982607

IUPAC(2R,3R,4S,5R)-2-(2-bromo-6,7-dichloroimidazo[4,5-b]quinolin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2c(Br)nc3nc4cc(Cl)c(Cl)cc4cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H12BrCl2N3O4/c16-15-20-13-9(2-5-1-6(17)7(18)3-8(5)19-13)21(15)14-12(24)11(23)10(4-22)25-14/h1-3,10-12,14,22-24H,4H2/t10-,11-,12-,14-/m1/s1
InChIKeyGPCOTMQLELJUSD-HKUMRIAESA-N
MW449.09 g/mol
LogP2.27
Rot. Bonds2

About (2R,3R,4S,5R)-2-(2-bromo-6,7-dichloroimidazo[4,5-b]quinolin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-(2-bromo-6,7-dichloroimidazo[4,5-b]quinolin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 100982607) has the molecular formula C15H12BrCl2N3O4 and a molecular weight of 449.09 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(2-bromo-6,7-dichloroimidazo[4,5-b]quinolin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(2-bromo-6,7-dichloroimidazo[4,5-b]quinolin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID100982607
Molecular FormulaC15H12BrCl2N3O4
Molecular Weight449.09 g/mol
Exact Mass446.94
IUPAC Name(2R,3R,4S,5R)-2-(2-bromo-6,7-dichloroimidazo[4,5-b]quinolin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
SMILESOC[C@H]1O[C@@H](n2c(Br)nc3nc4cc(Cl)c(Cl)cc4cc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C15H12BrCl2N3O4/c16-15-20-13-9(2-5-1-6(17)7(18)3-8(5)19-13)21(15)14-12(24)11(23)10(4-22)25-14/h1-3,10-12,14,22-24H,4H2/t10-,11-,12-,14-/m1/s1
InChIKeyGPCOTMQLELJUSD-HKUMRIAESA-N
XLogP2.27
TPSA100.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.09
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)imidazo[4,5-b]quinolin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875505
(3R,4S,5R)-2-[6,7-dichloro-2-(cyclopropylamino)imidazo[4,5-b]quinolin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875427
(2R,3R,4S,5R)-2-[6,7-dichloro-2-(propan-2-ylamino)benzo[f]benzimidazol-3-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 513640
acetic acid;(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
CID 21146654
(2S,3S,4S,5R)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 126539965
(2S,3S,4R,5S)-2-[5,6-dichloro-2-(propan-2-ylamino)benzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;methanol
CID 57413687
(2S,3S,4S,5R)-2-(5,6-dichlorobenzimidazol-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 3058094
(3R,4S,5R)-2-[2-[(4-bromophenyl)methylsulfanyl]-5,6-dichlorobenzimidazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875787
2-(2-bromo-5,6-dichlorobenzimidazol-1-yl)-5-methyloxolane-3,4-diol
CID 22995449
(2S,3S,4R,5R)-2-(bromomethyl)-5-(2,5,6-trichlorobenzimidazol-1-yl)oxolane-3,4-diol
CID 516055
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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(2-bromo-6,7-dichloroimidazo[4,5-b]quinolin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(2-bromo-6,7-dichloroimidazo[4,5-b]quinolin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol (CID 100982607) is (2R,3R,4S,5R)-2-(2-bromo-6,7-dichloroimidazo[4,5-b]quinolin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(2-bromo-6,7-dichloroimidazo[4,5-b]quinolin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(2-bromo-6,7-dichloroimidazo[4,5-b]quinolin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol is OC[C@H]1O[C@@H](n2c(Br)nc3nc4cc(Cl)c(Cl)cc4cc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(2-bromo-6,7-dichloroimidazo[4,5-b]quinolin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is GPCOTMQLELJUSD-HKUMRIAESA-N. The full InChI is InChI=1S/C15H12BrCl2N3O4/c16-15-20-13-9(2-5-1-6(17)7(18)3-8(5)19-13)21(15)14-12(24)11(23)10(4-22)25-14/h1-3,10-12,14,22-24H,4H2/t10-,11-,12-,14-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(2-bromo-6,7-dichloroimidazo[4,5-b]quinolin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(2-bromo-6,7-dichloroimidazo[4,5-b]quinolin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 449.09 g/mol, XLogP of 2.27, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(2-bromo-6,7-dichloroimidazo[4,5-b]quinolin-1-yl)-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 100982607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).