[4-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxy]-4-oxobutan-2-yl]-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium

C26H29F3N6O8P2+2 — CID 87167989

About [4-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxy]-4-oxobutan-2-yl]-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium

[4-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxy]-4-oxobutan-2-yl]-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium (PubChem CID 87167989) has the molecular formula C26H29F3N6O8P2+2 and a molecular weight of 672.49 g/mol. Its IUPAC name is [4-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxy]-4-oxobutan-2-yl]-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium.

Molecular Properties

• Compound Name: [4-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxy]-4-oxobutan-2-yl]-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium
• PubChem CID: 87167989
• Molecular Formula: C26H29F3N6O8P2+2
• Molecular Weight: 672.49 g/mol
• Exact Mass: 672.15
• IUPAC Name: [4-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxy]-4-oxobutan-2-yl]-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium
• SMILES: CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)CC(C)[P+](=O)O[P+](=O)O)n(CC)c1=O
• InChI: InChI=1S/C26H28F3N6O8P2/c1-4-9-34-24(37)21-23(33(5-2)25(34)38)31-22(35(21)15-42-20(36)10-16(3)44(39)43-45(40)41)18-12-30-32(14-18)13-17-7-6-8-19(11-17)26(27,28)29/h6-8,11-12,14,16H,4-5,9-10,13,15H2,1-3H3/q+1/p+1
• InChIKey: DEUHFPZEMHFRRQ-UHFFFAOYSA-O
• XLogP: 4.41
• TPSA: 169.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.49
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxy]-4-oxobutan-2-yl]-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium?

The IUPAC name of [4-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxy]-4-oxobutan-2-yl]-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium (CID 87167989) is [4-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxy]-4-oxobutan-2-yl]-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium.

What is the SMILES notation for [4-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxy]-4-oxobutan-2-yl]-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium?

The canonical SMILES for [4-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxy]-4-oxobutan-2-yl]-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium is CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2COC(=O)CC(C)[P+](=O)O[P+](=O)O)n(CC)c1=O.

What is the InChIKey of [4-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxy]-4-oxobutan-2-yl]-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium?

The InChIKey is DEUHFPZEMHFRRQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H28F3N6O8P2/c1-4-9-34-24(37)21-23(33(5-2)25(34)38)31-22(35(21)15-42-20(36)10-16(3)44(39)43-45(40)41)18-12-30-32(14-18)13-17-7-6-8-19(11-17)26(27,28)29/h6-8,11-12,14,16H,4-5,9-10,13,15H2,1-3H3/q+1/p+1.

What are the key properties of [4-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxy]-4-oxobutan-2-yl]-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium?

[4-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxy]-4-oxobutan-2-yl]-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium has a molecular weight of 672.49 g/mol, XLogP of 4.41, 13 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]methoxy]-4-oxobutan-2-yl]-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium is sourced from PubChem (CID 87167989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).