[9-[4-[3-[2-[2-[3-[4-[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]pyrazol-1-yl]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2,2,2-trifluoroacetate

C52H54F4N10O10 — CID 154596932

About [9-[4-[3-[2-[2-[3-[4-[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]pyrazol-1-yl]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2,2,2-trifluoroacetate

[9-[4-[3-[2-[2-[3-[4-[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]pyrazol-1-yl]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2,2,2-trifluoroacetate (PubChem CID 154596932) has the molecular formula C52H54F4N10O10 and a molecular weight of 1055.06 g/mol. Its IUPAC name is [9-[4-[3-[2-[2-[3-[4-[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]pyrazol-1-yl]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [9-[4-[3-[2-[2-[3-[4-[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]pyrazol-1-yl]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2,2,2-trifluoroacetate
• PubChem CID: 154596932
• Molecular Formula: C52H54F4N10O10
• Molecular Weight: 1055.06 g/mol
• Exact Mass: 1054.40
• IUPAC Name: [9-[4-[3-[2-[2-[3-[4-[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]pyrazol-1-yl]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2,2,2-trifluoroacetate
• SMILES: CN(C)c1ccc2c(-c3ccc(C(=O)NCCCOCCOCCOCCCn4cc(-c5nc6c(=O)[nH]c(N)nc6n5Cc5ccc(F)cc5)cn4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.O=C([O-])C(F)(F)F
• InChI: InChI=1S/C50H53FN10O8.C2HF3O2/c1-58(2)35-12-15-38-41(26-35)69-42-27-36(59(3)4)13-16-39(42)43(38)37-14-9-32(25-40(37)49(64)65)47(62)53-17-5-19-66-21-23-68-24-22-67-20-6-18-60-30-33(28-54-60)45-55-44-46(56-50(52)57-48(44)63)61(45)29-31-7-10-34(51)11-8-31;3-2(4,5)1(6)7/h7-16,25-28,30H,5-6,17-24,29H2,1-4H3,(H4-,52,53,56,57,62,63,64,65);(H,6,7)
• InChIKey: YIKCQTVGJYFJAZ-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 261.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1055.06
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-[4-[3-[2-[2-[3-[4-[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]pyrazol-1-yl]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2,2,2-trifluoroacetate?

The IUPAC name of [9-[4-[3-[2-[2-[3-[4-[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]pyrazol-1-yl]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2,2,2-trifluoroacetate (CID 154596932) is [9-[4-[3-[2-[2-[3-[4-[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]pyrazol-1-yl]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2,2,2-trifluoroacetate.

What is the SMILES notation for [9-[4-[3-[2-[2-[3-[4-[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]pyrazol-1-yl]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2,2,2-trifluoroacetate?

The canonical SMILES for [9-[4-[3-[2-[2-[3-[4-[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]pyrazol-1-yl]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2,2,2-trifluoroacetate is CN(C)c1ccc2c(-c3ccc(C(=O)NCCCOCCOCCOCCCn4cc(-c5nc6c(=O)[nH]c(N)nc6n5Cc5ccc(F)cc5)cn4)cc3C(=O)O)c3ccc(=[N+](C)C)cc-3oc2c1.O=C([O-])C(F)(F)F.

What is the InChIKey of [9-[4-[3-[2-[2-[3-[4-[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]pyrazol-1-yl]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2,2,2-trifluoroacetate?

The InChIKey is YIKCQTVGJYFJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H53FN10O8.C2HF3O2/c1-58(2)35-12-15-38-41(26-35)69-42-27-36(59(3)4)13-16-39(42)43(38)37-14-9-32(25-40(37)49(64)65)47(62)53-17-5-19-66-21-23-68-24-22-67-20-6-18-60-30-33(28-54-60)45-55-44-46(56-50(52)57-48(44)63)61(45)29-31-7-10-34(51)11-8-31;3-2(4,5)1(6)7/h7-16,25-28,30H,5-6,17-24,29H2,1-4H3,(H4-,52,53,56,57,62,63,64,65);(H,6,7).

What are the key properties of [9-[4-[3-[2-[2-[3-[4-[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]pyrazol-1-yl]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2,2,2-trifluoroacetate?

[9-[4-[3-[2-[2-[3-[4-[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]pyrazol-1-yl]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2,2,2-trifluoroacetate has a molecular weight of 1055.06 g/mol, XLogP of 4.63, 21 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[4-[3-[2-[2-[3-[4-[2-amino-9-[(4-fluorophenyl)methyl]-6-oxo-1H-purin-8-yl]pyrazol-1-yl]propoxy]ethoxy]ethoxy]propylcarbamoyl]-2-carboxyphenyl]-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 154596932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).