(3R,3aR,6R,6aR)-6-[[6-chloro-5-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol

C16H16ClN3O6S — CID 90067202

IUPAC(3R,3aR,6R,6aR)-6-[[6-chloro-5-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESO=S1(=O)CC=C(c2nc3nc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2Cl)C1
InChIInChI=1S/C16H16ClN3O6S/c17-8-3-9-15(19-12(8)7-1-2-27(22,23)6-7)20-16(18-9)26-11-5-25-13-10(21)4-24-14(11)13/h1,3,10-11,13-14,21H,2,4-6H2,(H,18,19,20)/t10-,11-,13-,14-/m1/s1
InChIKeyWGUDMRAUXYCVHL-HBJVGIJOSA-N
MW413.84 g/mol
LogP0.33
Rot. Bonds3

About (3R,3aR,6R,6aR)-6-[[6-chloro-5-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-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-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 90067202) has the molecular formula C16H16ClN3O6S and a molecular weight of 413.84 g/mol. Its IUPAC name is (3R,3aR,6R,6aR)-6-[[6-chloro-5-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-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-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
PubChem CID90067202
Molecular FormulaC16H16ClN3O6S
Molecular Weight413.84 g/mol
Exact Mass413.04
IUPAC Name(3R,3aR,6R,6aR)-6-[[6-chloro-5-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
SMILESO=S1(=O)CC=C(c2nc3nc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2Cl)C1
InChIInChI=1S/C16H16ClN3O6S/c17-8-3-9-15(19-12(8)7-1-2-27(22,23)6-7)20-16(18-9)26-11-5-25-13-10(21)4-24-14(11)13/h1,3,10-11,13-14,21H,2,4-6H2,(H,18,19,20)/t10-,11-,13-,14-/m1/s1
InChIKeyWGUDMRAUXYCVHL-HBJVGIJOSA-N
XLogP0.33
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R,3aR,6R,6aR)-6-[[6-chloro-5-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R,6aR)-6-[[6-chloro-5-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-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-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 90067202) is (3R,3aR,6R,6aR)-6-[[6-chloro-5-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-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-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-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-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is O=S1(=O)CC=C(c2nc3nc(O[C@@H]4CO[C@H]5[C@@H]4OC[C@H]5O)[nH]c3cc2Cl)C1.
What is the InChIKey of (3R,3aR,6R,6aR)-6-[[6-chloro-5-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-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 WGUDMRAUXYCVHL-HBJVGIJOSA-N. The full InChI is InChI=1S/C16H16ClN3O6S/c17-8-3-9-15(19-12(8)7-1-2-27(22,23)6-7)20-16(18-9)26-11-5-25-13-10(21)4-24-14(11)13/h1,3,10-11,13-14,21H,2,4-6H2,(H,18,19,20)/t10-,11-,13-,14-/m1/s1.
What are the key properties of (3R,3aR,6R,6aR)-6-[[6-chloro-5-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-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-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-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 413.84 g/mol, XLogP of 0.33, 3 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-(1,1-dioxo-2,5-dihydrothiophen-3-yl)-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 90067202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).