(3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[(dimethylamino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C27H28ClN5O5S — CID 118863940

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[(dimethylamino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]phenyl]-1H-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-[4-[(dimethylamino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 118863940) has the molecular formula C27H28ClN5O5S and a molecular weight of 570.07 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[(dimethylamino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]phenyl]-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: (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[(dimethylamino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• PubChem CID: 118863940
• Molecular Formula: C27H28ClN5O5S
• Molecular Weight: 570.07 g/mol
• Exact Mass: 569.15
• IUPAC Name: (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[(dimethylamino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• SMILES: CN(C)S(C)(=O)=Nc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1
• InChI: InChI=1S/C27H28ClN5O5S/c1-33(2)39(3,35)32-18-10-8-16(9-11-18)15-4-6-17(7-5-15)23-19(28)12-20-26(30-23)31-27(29-20)38-22-14-37-24-21(34)13-36-25(22)24/h4-12,21-22,24-25,34H,13-14H2,1-3H3,(H,29,30,31)/t21-,22-,24-,25-,39?/m1/s1
• InChIKey: STDCRBSZXDBXCQ-AVOCPVQGSA-N
• XLogP: 4.06
• TPSA: 122.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.07
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[(dimethylamino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]phenyl]-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 (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[(dimethylamino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 118863940) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[(dimethylamino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]phenyl]-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 (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[(dimethylamino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]phenyl]-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 (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[(dimethylamino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is CN(C)S(C)(=O)=Nc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1.

What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[(dimethylamino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]phenyl]-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 STDCRBSZXDBXCQ-AVOCPVQGSA-N. The full InChI is InChI=1S/C27H28ClN5O5S/c1-33(2)39(3,35)32-18-10-8-16(9-11-18)15-4-6-17(7-5-15)23-19(28)12-20-26(30-23)31-27(29-20)38-22-14-37-24-21(34)13-36-25(22)24/h4-12,21-22,24-25,34H,13-14H2,1-3H3,(H,29,30,31)/t21-,22-,24-,25-,39?/m1/s1.

What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[(dimethylamino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]phenyl]-1H-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-[4-[(dimethylamino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]phenyl]-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 570.07 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6R,6aR)-6-[[6-chloro-5-[4-[4-[(dimethylamino-methyl-oxo-λ6-sulfanylidene)amino]phenyl]phenyl]-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 118863940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).