(3R,3aR,6R,6aR)-6-[6-chloro-5-[4-[(methylidene-oxo-phenyl-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

C31H37ClN4O6SSi — CID 123811827

About (3R,3aR,6R,6aR)-6-[6-chloro-5-[4-[(methylidene-oxo-phenyl-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-phenyl-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 123811827) has the molecular formula C31H37ClN4O6SSi and a molecular weight of 657.27 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[6-chloro-5-[4-[(methylidene-oxo-phenyl-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-phenyl-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: 123811827
• Molecular Formula: C31H37ClN4O6SSi
• Molecular Weight: 657.27 g/mol
• Exact Mass: 656.19
• IUPAC Name: (3R,3aR,6R,6aR)-6-[6-chloro-5-[4-[(methylidene-oxo-phenyl-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)c1ccccc1
• InChI: InChI=1S/C31H37ClN4O6SSi/c1-43(38,22-8-6-5-7-9-22)35-21-12-10-20(11-13-21)27-23(32)16-24-30(34-27)36(19-39-14-15-44(2,3)4)31(33-24)42-26-18-41-28-25(37)17-40-29(26)28/h5-13,16,25-26,28-29,37H,1,14-15,17-19H2,2-4H3,(H,35,38)/t25-,26-,28-,29-,43?/m1/s1
• InChIKey: YPWFCNXOODYCKM-JYPBBCHQSA-N
• XLogP: 5.07
• TPSA: 116.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.27
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-phenyl-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-phenyl-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 123811827) is (3R,3aR,6R,6aR)-6-[6-chloro-5-[4-[(methylidene-oxo-phenyl-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-phenyl-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-phenyl-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)c1ccccc1.

What is the InChIKey of (3R,3aR,6R,6aR)-6-[6-chloro-5-[4-[(methylidene-oxo-phenyl-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 YPWFCNXOODYCKM-JYPBBCHQSA-N. The full InChI is InChI=1S/C31H37ClN4O6SSi/c1-43(38,22-8-6-5-7-9-22)35-21-12-10-20(11-13-21)27-23(32)16-24-30(34-27)36(19-39-14-15-44(2,3)4)31(33-24)42-26-18-41-28-25(37)17-40-29(26)28/h5-13,16,25-26,28-29,37H,1,14-15,17-19H2,2-4H3,(H,35,38)/t25-,26-,28-,29-,43?/m1/s1.

What are the key properties of (3R,3aR,6R,6aR)-6-[6-chloro-5-[4-[(methylidene-oxo-phenyl-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-phenyl-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 657.27 g/mol, XLogP of 5.07, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6R,6aR)-6-[6-chloro-5-[4-[(methylidene-oxo-phenyl-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 123811827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).