2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol

C29H31ClN4O7 — CID 162426207

About 2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol

2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol (PubChem CID 162426207) has the molecular formula C29H31ClN4O7 and a molecular weight of 583.04 g/mol. Its IUPAC name is 2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol.

Molecular Properties

• Compound Name: 2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
• PubChem CID: 162426207
• Molecular Formula: C29H31ClN4O7
• Molecular Weight: 583.04 g/mol
• Exact Mass: 582.19
• IUPAC Name: 2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol
• SMILES: OCC(CO)(CO)NCc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1
• InChI: InChI=1S/C29H31ClN4O7/c30-20-9-21-27(34-28(32-21)41-23-12-40-25-22(38)11-39-26(23)25)33-24(20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)10-31-29(13-35,14-36)15-37/h1-9,22-23,25-26,31,35-38H,10-15H2,(H,32,33,34)/t22-,23-,25-,26-/m1/s1
• InChIKey: QWPYUJQYRDVCNT-OQUNMALSSA-N
• XLogP: 1.66
• TPSA: 162.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.04
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?

The IUPAC name of 2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol (CID 162426207) is 2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol.

What is the SMILES notation for 2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?

The canonical SMILES for 2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol is OCC(CO)(CO)NCc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1.

What is the InChIKey of 2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?

The InChIKey is QWPYUJQYRDVCNT-OQUNMALSSA-N. The full InChI is InChI=1S/C29H31ClN4O7/c30-20-9-21-27(34-28(32-21)41-23-12-40-25-22(38)11-39-26(23)25)33-24(20)19-7-5-18(6-8-19)17-3-1-16(2-4-17)10-31-29(13-35,14-36)15-37/h1-9,22-23,25-26,31,35-38H,10-15H2,(H,32,33,34)/t22-,23-,25-,26-/m1/s1.

What are the key properties of 2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol?

2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol has a molecular weight of 583.04 g/mol, XLogP of 1.66, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]methylamino]-2-(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 162426207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).