6-[6-chloro-5-iodo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C18H25ClIN3O5Si — CID 131741854

About 6-[6-chloro-5-iodo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

6-[6-chloro-5-iodo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 131741854) has the molecular formula C18H25ClIN3O5Si and a molecular weight of 553.86 g/mol. Its IUPAC name is 6-[6-chloro-5-iodo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

Molecular Properties

• Compound Name: 6-[6-chloro-5-iodo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• PubChem CID: 131741854
• Molecular Formula: C18H25ClIN3O5Si
• Molecular Weight: 553.86 g/mol
• Exact Mass: 553.03
• IUPAC Name: 6-[6-chloro-5-iodo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• SMILES: C[Si](C)(C)CCOCn1c(OC2COC3C(O)COC23)nc2cc(Cl)c(I)nc21
• InChI: InChI=1S/C18H25ClIN3O5Si/c1-29(2,3)5-4-25-9-23-17-11(6-10(19)16(20)22-17)21-18(23)28-13-8-27-14-12(24)7-26-15(13)14/h6,12-15,24H,4-5,7-9H2,1-3H3
• InChIKey: JNNUCBXQAMEEBI-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 87.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.86
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[6-chloro-5-iodo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The IUPAC name of 6-[6-chloro-5-iodo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 131741854) is 6-[6-chloro-5-iodo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol.

What is the SMILES notation for 6-[6-chloro-5-iodo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The canonical SMILES for 6-[6-chloro-5-iodo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is C[Si](C)(C)CCOCn1c(OC2COC3C(O)COC23)nc2cc(Cl)c(I)nc21.

What is the InChIKey of 6-[6-chloro-5-iodo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

The InChIKey is JNNUCBXQAMEEBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClIN3O5Si/c1-29(2,3)5-4-25-9-23-17-11(6-10(19)16(20)22-17)21-18(23)28-13-8-27-14-12(24)7-26-15(13)14/h6,12-15,24H,4-5,7-9H2,1-3H3.

What are the key properties of 6-[6-chloro-5-iodo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

6-[6-chloro-5-iodo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol has a molecular weight of 553.86 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[6-chloro-5-iodo-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is sourced from PubChem (CID 131741854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).