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

C19H16ClN3O6 — CID 138508693

About (3R,3aR,6R)-6-[[5-(1,3-benzodioxol-5-yl)-6-chloro-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)-6-[[5-(1,3-benzodioxol-5-yl)-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (PubChem CID 138508693) has the molecular formula C19H16ClN3O6 and a molecular weight of 417.81 g/mol. Its IUPAC name is (3R,3aR,6R)-6-[[5-(1,3-benzodioxol-5-yl)-6-chloro-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)-6-[[5-(1,3-benzodioxol-5-yl)-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• PubChem CID: 138508693
• Molecular Formula: C19H16ClN3O6
• Molecular Weight: 417.81 g/mol
• Exact Mass: 417.07
• IUPAC Name: (3R,3aR,6R)-6-[[5-(1,3-benzodioxol-5-yl)-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
• SMILES: O[C@@H]1COC2[C@H](Oc3nc4nc(-c5ccc6c(c5)OCO6)c(Cl)cc4[nH]3)CO[C@@H]21
• InChI: InChI=1S/C19H16ClN3O6/c20-9-4-10-18(22-15(9)8-1-2-12-13(3-8)28-7-27-12)23-19(21-10)29-14-6-26-16-11(24)5-25-17(14)16/h1-4,11,14,16-17,24H,5-7H2,(H,21,22,23)/t11-,14-,16-,17?/m1/s1
• InChIKey: QUTAHWCRFUWMIZ-GPESFRPYSA-N
• XLogP: 1.91
• TPSA: 107.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.81
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6R)-6-[[5-(1,3-benzodioxol-5-yl)-6-chloro-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)-6-[[5-(1,3-benzodioxol-5-yl)-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol (CID 138508693) is (3R,3aR,6R)-6-[[5-(1,3-benzodioxol-5-yl)-6-chloro-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)-6-[[5-(1,3-benzodioxol-5-yl)-6-chloro-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)-6-[[5-(1,3-benzodioxol-5-yl)-6-chloro-1H-imidazo[4,5-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol is O[C@@H]1COC2[C@H](Oc3nc4nc(-c5ccc6c(c5)OCO6)c(Cl)cc4[nH]3)CO[C@@H]21.

What is the InChIKey of (3R,3aR,6R)-6-[[5-(1,3-benzodioxol-5-yl)-6-chloro-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 QUTAHWCRFUWMIZ-GPESFRPYSA-N. The full InChI is InChI=1S/C19H16ClN3O6/c20-9-4-10-18(22-15(9)8-1-2-12-13(3-8)28-7-27-12)23-19(21-10)29-14-6-26-16-11(24)5-25-17(14)16/h1-4,11,14,16-17,24H,5-7H2,(H,21,22,23)/t11-,14-,16-,17?/m1/s1.

What are the key properties of (3R,3aR,6R)-6-[[5-(1,3-benzodioxol-5-yl)-6-chloro-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)-6-[[5-(1,3-benzodioxol-5-yl)-6-chloro-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 417.81 g/mol, XLogP of 1.91, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3aR,6R)-6-[[5-(1,3-benzodioxol-5-yl)-6-chloro-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 138508693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).