(2R,3R,4R)-4-[(6-chloro-5-iodo-1H-imidazo[4,5-b]pyridin-2-yl)oxy]-2-(hydroxymethyl)oxolan-3-ol

C11H11ClIN3O4 — CID 90043050

IUPAC(2R,3R,4R)-4-[(6-chloro-5-iodo-1H-imidazo[4,5-b]pyridin-2-yl)oxy]-2-(hydroxymethyl)oxolan-3-ol
SMILESOC[C@H]1OC[C@@H](Oc2nc3nc(I)c(Cl)cc3[nH]2)[C@@H]1O
InChIInChI=1S/C11H11ClIN3O4/c12-4-1-5-10(15-9(4)13)16-11(14-5)20-7-3-19-6(2-17)8(7)18/h1,6-8,17-18H,2-3H2,(H,14,15,16)/t6-,7-,8-/m1/s1
InChIKeyGTNUAEAATNQDHR-BWZBUEFSSA-N
MW411.58 g/mol
LogP0.72
Rot. Bonds3

About (2R,3R,4R)-4-[(6-chloro-5-iodo-1H-imidazo[4,5-b]pyridin-2-yl)oxy]-2-(hydroxymethyl)oxolan-3-ol

(2R,3R,4R)-4-[(6-chloro-5-iodo-1H-imidazo[4,5-b]pyridin-2-yl)oxy]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 90043050) has the molecular formula C11H11ClIN3O4 and a molecular weight of 411.58 g/mol. Its IUPAC name is (2R,3R,4R)-4-[(6-chloro-5-iodo-1H-imidazo[4,5-b]pyridin-2-yl)oxy]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R)-4-[(6-chloro-5-iodo-1H-imidazo[4,5-b]pyridin-2-yl)oxy]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID90043050
Molecular FormulaC11H11ClIN3O4
Molecular Weight411.58 g/mol
Exact Mass410.95
IUPAC Name(2R,3R,4R)-4-[(6-chloro-5-iodo-1H-imidazo[4,5-b]pyridin-2-yl)oxy]-2-(hydroxymethyl)oxolan-3-ol
SMILESOC[C@H]1OC[C@@H](Oc2nc3nc(I)c(Cl)cc3[nH]2)[C@@H]1O
InChIInChI=1S/C11H11ClIN3O4/c12-4-1-5-10(15-9(4)13)16-11(14-5)20-7-3-19-6(2-17)8(7)18/h1,6-8,17-18H,2-3H2,(H,14,15,16)/t6-,7-,8-/m1/s1
InChIKeyGTNUAEAATNQDHR-BWZBUEFSSA-N
XLogP0.72
TPSA100.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 50.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2R)-4-[[6-chloro-5-[4-(2-fluorophenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol
CID 144579788
(2R,3R,4R)-4-[[6-chloro-5-(4-phenylphenyl)-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol
CID 118276454
4-[[6-chloro-5-[4-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol
CID 123487025
(3R)-1-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]pyrrolidin-3-ol;2,2,2-trifluoroacetic acid
CID 162325759
(3R)-1-[4-[6-chloro-2-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]pyrrolidin-3-ol
CID 118276452
1-[4-[6-chloro-2-[4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]oxy-1H-benzimidazol-5-yl]phenyl]pyrrolidin-3-ol
CID 123510960
(2R,3R,4R)-4-[[6-chloro-5-[4-[4-(oxan-2-yl)phenyl]phenyl]-1H-benzimidazol-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol
CID 149374507
[4-[[6-chloro-5-[4-(3-fluorophenyl)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-methyloxolan-2-yl]methanol
CID 123483831
[(3R,4R)-4-[[6-chloro-5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol
CID 145403780
(3aR,6aR)-6-[[6-chloro-5-[6-(iodomethyl)-3-pyridinyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 176678669
(3R,3aR,6R,6aR)-6-[(5-benzyl-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl)oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 159710766
(3R,6R)-6-[[6-chloro-5-(1,3-thiazol-5-ylmethoxy)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 144737384

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-4-[(6-chloro-5-iodo-1H-imidazo[4,5-b]pyridin-2-yl)oxy]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,4R)-4-[(6-chloro-5-iodo-1H-imidazo[4,5-b]pyridin-2-yl)oxy]-2-(hydroxymethyl)oxolan-3-ol (CID 90043050) is (2R,3R,4R)-4-[(6-chloro-5-iodo-1H-imidazo[4,5-b]pyridin-2-yl)oxy]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,4R)-4-[(6-chloro-5-iodo-1H-imidazo[4,5-b]pyridin-2-yl)oxy]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,4R)-4-[(6-chloro-5-iodo-1H-imidazo[4,5-b]pyridin-2-yl)oxy]-2-(hydroxymethyl)oxolan-3-ol is OC[C@H]1OC[C@@H](Oc2nc3nc(I)c(Cl)cc3[nH]2)[C@@H]1O.
What is the InChIKey of (2R,3R,4R)-4-[(6-chloro-5-iodo-1H-imidazo[4,5-b]pyridin-2-yl)oxy]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is GTNUAEAATNQDHR-BWZBUEFSSA-N. The full InChI is InChI=1S/C11H11ClIN3O4/c12-4-1-5-10(15-9(4)13)16-11(14-5)20-7-3-19-6(2-17)8(7)18/h1,6-8,17-18H,2-3H2,(H,14,15,16)/t6-,7-,8-/m1/s1.
What are the key properties of (2R,3R,4R)-4-[(6-chloro-5-iodo-1H-imidazo[4,5-b]pyridin-2-yl)oxy]-2-(hydroxymethyl)oxolan-3-ol?
(2R,3R,4R)-4-[(6-chloro-5-iodo-1H-imidazo[4,5-b]pyridin-2-yl)oxy]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 411.58 g/mol, XLogP of 0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-4-[(6-chloro-5-iodo-1H-imidazo[4,5-b]pyridin-2-yl)oxy]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 90043050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).