(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

C18H16ClIN4O4 — CID 176678669

About (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

(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 (PubChem CID 176678669) has the molecular formula C18H16ClIN4O4 and a molecular weight of 514.71 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 176678669
• Molecular Formula: C18H16ClIN4O4
• Molecular Weight: 514.71 g/mol
• Exact Mass: 513.99
• IUPAC Name: (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
• SMILES: OC1CO[C@@H]2C(Oc3nc4nc(-c5ccc(CI)nc5)c(Cl)cc4[nH]3)CO[C@H]12
• InChI: InChI=1S/C18H16ClIN4O4/c19-10-3-11-17(23-14(10)8-1-2-9(4-20)21-5-8)24-18(22-11)28-13-7-27-15-12(25)6-26-16(13)15/h1-3,5,12-13,15-16,25H,4,6-7H2,(H,22,23,24)/t12?,13?,15-,16-/m1/s1
• InChIKey: ZDPKIQFEDVFMCU-BCAXMMLOSA-N
• XLogP: 2.51
• TPSA: 102.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.71
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is OC1CO[C@@H]2C(Oc3nc4nc(-c5ccc(CI)nc5)c(Cl)cc4[nH]3)CO[C@H]12.

What is the InChIKey of (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?

The InChIKey is ZDPKIQFEDVFMCU-BCAXMMLOSA-N. The full InChI is InChI=1S/C18H16ClIN4O4/c19-10-3-11-17(23-14(10)8-1-2-9(4-20)21-5-8)24-18(22-11)28-13-7-27-15-12(25)6-26-16(13)15/h1-3,5,12-13,15-16,25H,4,6-7H2,(H,22,23,24)/t12?,13?,15-,16-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 514.71 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 176678669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).