7-(2-ethenyliminopropyl)-1-[2-[1-[[4-[[2-hydroxy-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-6-oxo-2,7-dihydropurin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purin-1-ium-2,6-dione

C43H46F6N9O10+ — CID 123550327

About 7-(2-ethenyliminopropyl)-1-[2-[1-[[4-[[2-hydroxy-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-6-oxo-2,7-dihydropurin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purin-1-ium-2,6-dione

7-(2-ethenyliminopropyl)-1-[2-[1-[[4-[[2-hydroxy-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-6-oxo-2,7-dihydropurin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purin-1-ium-2,6-dione (PubChem CID 123550327) has the molecular formula C43H46F6N9O10+ and a molecular weight of 962.88 g/mol. Its IUPAC name is 7-(2-ethenyliminopropyl)-1-[2-[1-[[4-[[2-hydroxy-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-6-oxo-2,7-dihydropurin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purin-1-ium-2,6-dione.

Molecular Properties

• Compound Name: 7-(2-ethenyliminopropyl)-1-[2-[1-[[4-[[2-hydroxy-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-6-oxo-2,7-dihydropurin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purin-1-ium-2,6-dione
• PubChem CID: 123550327
• Molecular Formula: C43H46F6N9O10+
• Molecular Weight: 962.88 g/mol
• Exact Mass: 962.33
• IUPAC Name: 7-(2-ethenyliminopropyl)-1-[2-[1-[[4-[[2-hydroxy-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-6-oxo-2,7-dihydropurin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purin-1-ium-2,6-dione
• SMILES: C=C/N=C(\C)Cn1c(Oc2cccc(OC(F)(F)F)c2)nc2c1C(=O)[N+](C)(CCC1(OCc3ccc(Oc4nc5c([nH]4)C(=O)N(CCC4(O)CC4)C(O)N5C)cc3OC(F)(F)F)CC1)C(=O)N2C
• InChI: InChI=1S/C43H45F6N9O10/c1-6-50-24(2)22-57-31-33(53-37(57)66-26-8-7-9-28(20-26)67-42(44,45)46)55(4)39(62)58(5,35(31)60)19-17-41(14-15-41)64-23-25-10-11-27(21-29(25)68-43(47,48)49)65-36-51-30-32(52-36)54(3)38(61)56(34(30)59)18-16-40(63)12-13-40/h6-11,20-21,38,61,63H,1,12-19,22-23H2,2-5H3/p+1/b50-24+
• InChIKey: YMQAOUXLZZQCOT-DSXALIDASA-O
• XLogP: 6.97
• TPSA: 206.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 18
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.88
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(2-ethenyliminopropyl)-1-[2-[1-[[4-[[2-hydroxy-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-6-oxo-2,7-dihydropurin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purin-1-ium-2,6-dione?

The IUPAC name of 7-(2-ethenyliminopropyl)-1-[2-[1-[[4-[[2-hydroxy-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-6-oxo-2,7-dihydropurin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purin-1-ium-2,6-dione (CID 123550327) is 7-(2-ethenyliminopropyl)-1-[2-[1-[[4-[[2-hydroxy-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-6-oxo-2,7-dihydropurin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purin-1-ium-2,6-dione.

What is the SMILES notation for 7-(2-ethenyliminopropyl)-1-[2-[1-[[4-[[2-hydroxy-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-6-oxo-2,7-dihydropurin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purin-1-ium-2,6-dione?

The canonical SMILES for 7-(2-ethenyliminopropyl)-1-[2-[1-[[4-[[2-hydroxy-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-6-oxo-2,7-dihydropurin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purin-1-ium-2,6-dione is C=C/N=C(\C)Cn1c(Oc2cccc(OC(F)(F)F)c2)nc2c1C(=O)[N+](C)(CCC1(OCc3ccc(Oc4nc5c([nH]4)C(=O)N(CCC4(O)CC4)C(O)N5C)cc3OC(F)(F)F)CC1)C(=O)N2C.

What is the InChIKey of 7-(2-ethenyliminopropyl)-1-[2-[1-[[4-[[2-hydroxy-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-6-oxo-2,7-dihydropurin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purin-1-ium-2,6-dione?

The InChIKey is YMQAOUXLZZQCOT-DSXALIDASA-O. The full InChI is InChI=1S/C43H45F6N9O10/c1-6-50-24(2)22-57-31-33(53-37(57)66-26-8-7-9-28(20-26)67-42(44,45)46)55(4)39(62)58(5,35(31)60)19-17-41(14-15-41)64-23-25-10-11-27(21-29(25)68-43(47,48)49)65-36-51-30-32(52-36)54(3)38(61)56(34(30)59)18-16-40(63)12-13-40/h6-11,20-21,38,61,63H,1,12-19,22-23H2,2-5H3/p+1/b50-24+.

What are the key properties of 7-(2-ethenyliminopropyl)-1-[2-[1-[[4-[[2-hydroxy-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-6-oxo-2,7-dihydropurin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purin-1-ium-2,6-dione?

7-(2-ethenyliminopropyl)-1-[2-[1-[[4-[[2-hydroxy-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-6-oxo-2,7-dihydropurin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purin-1-ium-2,6-dione has a molecular weight of 962.88 g/mol, XLogP of 6.97, 18 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-ethenyliminopropyl)-1-[2-[1-[[4-[[2-hydroxy-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-6-oxo-2,7-dihydropurin-8-yl]oxy]-2-(trifluoromethoxy)phenyl]methoxy]cyclopropyl]ethyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purin-1-ium-2,6-dione is sourced from PubChem (CID 123550327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).