(3R,3aR,6R,6aR)-6-[6-chloro-5-[4-[(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)amino]phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C30H36ClN5O6SSi — CID 123407146

About (3R,3aR,6R,6aR)-6-[6-chloro-5-[4-[(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)amino]phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

(3R,3aR,6R,6aR)-6-[6-chloro-5-[4-[(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)amino]phenyl]-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 123407146) has the molecular formula C30H36ClN5O6SSi and a molecular weight of 658.25 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[6-chloro-5-[4-[(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)amino]phenyl]-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: (3R,3aR,6R,6aR)-6-[6-chloro-5-[4-[(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)amino]phenyl]-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: 123407146
• Molecular Formula: C30H36ClN5O6SSi
• Molecular Weight: 658.25 g/mol
• Exact Mass: 657.18
• IUPAC Name: (3R,3aR,6R,6aR)-6-[6-chloro-5-[4-[(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)amino]phenyl]-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=S(=O)(Nc1ccc(-c2nc3c(cc2Cl)nc(O[C@@H]2CO[C@H]4[C@@H]2OC[C@H]4O)n3COCC[Si](C)(C)C)cc1)c1ccncc1
• InChI: InChI=1S/C30H36ClN5O6SSi/c1-43(38,21-9-11-32-12-10-21)35-20-7-5-19(6-8-20)26-22(31)15-23-29(34-26)36(18-39-13-14-44(2,3)4)30(33-23)42-25-17-41-27-24(37)16-40-28(25)27/h5-12,15,24-25,27-28,37H,1,13-14,16-18H2,2-4H3,(H,35,38)/t24-,25-,27-,28-,43?/m1/s1
• InChIKey: RZCNWSOYVUZRHS-MPRKYAFTSA-N
• XLogP: 4.47
• TPSA: 129.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.25
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[6-chloro-5-[4-[(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)amino]phenyl]-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 (3R,3aR,6R,6aR)-6-[6-chloro-5-[4-[(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)amino]phenyl]-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 123407146) is (3R,3aR,6R,6aR)-6-[6-chloro-5-[4-[(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)amino]phenyl]-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 (3R,3aR,6R,6aR)-6-[6-chloro-5-[4-[(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)amino]phenyl]-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 (3R,3aR,6R,6aR)-6-[6-chloro-5-[4-[(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)amino]phenyl]-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=S(=O)(Nc1ccc(-c2nc3c(cc2Cl)nc(O[C@@H]2CO[C@H]4[C@@H]2OC[C@H]4O)n3COCC[Si](C)(C)C)cc1)c1ccncc1.

What is the InChIKey of (3R,3aR,6R,6aR)-6-[6-chloro-5-[4-[(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)amino]phenyl]-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 RZCNWSOYVUZRHS-MPRKYAFTSA-N. The full InChI is InChI=1S/C30H36ClN5O6SSi/c1-43(38,21-9-11-32-12-10-21)35-20-7-5-19(6-8-20)26-22(31)15-23-29(34-26)36(18-39-13-14-44(2,3)4)30(33-23)42-25-17-41-27-24(37)16-40-28(25)27/h5-12,15,24-25,27-28,37H,1,13-14,16-18H2,2-4H3,(H,35,38)/t24-,25-,27-,28-,43?/m1/s1.

What are the key properties of (3R,3aR,6R,6aR)-6-[6-chloro-5-[4-[(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)amino]phenyl]-3-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol?

(3R,3aR,6R,6aR)-6-[6-chloro-5-[4-[(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)amino]phenyl]-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 658.25 g/mol, XLogP of 4.47, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6R,6aR)-6-[6-chloro-5-[4-[(methylidene-oxo-pyridin-4-yl-λ6-sulfanyl)amino]phenyl]-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 123407146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).