(3R,3aR,6R,6aR)-6-[6-chloro-5-[4-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]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

C31H38ClN5O6SSi — CID 123461013

About (3R,3aR,6R,6aR)-6-[6-chloro-5-[4-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]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-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]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 123461013) has the molecular formula C31H38ClN5O6SSi and a molecular weight of 672.28 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[6-chloro-5-[4-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]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-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]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: 123461013
• Molecular Formula: C31H38ClN5O6SSi
• Molecular Weight: 672.28 g/mol
• Exact Mass: 671.20
• IUPAC Name: (3R,3aR,6R,6aR)-6-[6-chloro-5-[4-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]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(C)(=O)Nc1ccc(-c2ccc(-c3nc4c(cc3Cl)nc(O[C@@H]3CO[C@H]5[C@@H]3OC[C@H]5O)n4COCC[Si](C)(C)C)cc2)cn1
• InChI: InChI=1S/C31H38ClN5O6SSi/c1-44(2,39)36-26-11-10-21(15-33-26)19-6-8-20(9-7-19)27-22(32)14-23-30(35-27)37(18-40-12-13-45(3,4)5)31(34-23)43-25-17-42-28-24(38)16-41-29(25)28/h6-11,14-15,24-25,28-29,38H,1,12-13,16-18H2,2-5H3,(H,33,36,39)/t24-,25-,28-,29-,44?/m1/s1
• InChIKey: NCHONZDBYMWMSO-WAEOSQLRSA-N
• XLogP: 4.70
• TPSA: 129.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.28
LogP ≤ 5	4.70
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-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]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-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]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 123461013) is (3R,3aR,6R,6aR)-6-[6-chloro-5-[4-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]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-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]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-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]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(C)(=O)Nc1ccc(-c2ccc(-c3nc4c(cc3Cl)nc(O[C@@H]3CO[C@H]5[C@@H]3OC[C@H]5O)n4COCC[Si](C)(C)C)cc2)cn1.

What is the InChIKey of (3R,3aR,6R,6aR)-6-[6-chloro-5-[4-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]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 NCHONZDBYMWMSO-WAEOSQLRSA-N. The full InChI is InChI=1S/C31H38ClN5O6SSi/c1-44(2,39)36-26-11-10-21(15-33-26)19-6-8-20(9-7-19)27-22(32)14-23-30(35-27)37(18-40-12-13-45(3,4)5)31(34-23)43-25-17-42-28-24(38)16-41-29(25)28/h6-11,14-15,24-25,28-29,38H,1,12-13,16-18H2,2-5H3,(H,33,36,39)/t24-,25-,28-,29-,44?/m1/s1.

What are the key properties of (3R,3aR,6R,6aR)-6-[6-chloro-5-[4-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]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-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]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 672.28 g/mol, XLogP of 4.70, 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-[6-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]-3-pyridinyl]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 123461013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).