[1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]-2,2-dimethylpropyl] propan-2-yl hydrogen phosphate

C29H38F3N6O6P — CID 66630709

About [1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]-2,2-dimethylpropyl] propan-2-yl hydrogen phosphate

[1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]-2,2-dimethylpropyl] propan-2-yl hydrogen phosphate (PubChem CID 66630709) has the molecular formula C29H38F3N6O6P and a molecular weight of 654.63 g/mol. Its IUPAC name is [1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]-2,2-dimethylpropyl] propan-2-yl hydrogen phosphate.

Molecular Properties

• Compound Name: [1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]-2,2-dimethylpropyl] propan-2-yl hydrogen phosphate
• PubChem CID: 66630709
• Molecular Formula: C29H38F3N6O6P
• Molecular Weight: 654.63 g/mol
• Exact Mass: 654.25
• IUPAC Name: [1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]-2,2-dimethylpropyl] propan-2-yl hydrogen phosphate
• SMILES: CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(OP(=O)(O)OC(C)C)C(C)(C)C)n(CC)c1=O
• InChI: InChI=1S/C29H38F3N6O6P/c1-8-13-37-25(39)22-24(36(9-2)27(37)40)34-23(38(22)26(28(5,6)7)44-45(41,42)43-18(3)4)20-15-33-35(17-20)16-19-11-10-12-21(14-19)29(30,31)32/h10-12,14-15,17-18,26H,8-9,13,16H2,1-7H3,(H,41,42)
• InChIKey: WJOLQRQJLUYSAW-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 135.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	654.63
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]-2,2-dimethylpropyl] propan-2-yl hydrogen phosphate?

The IUPAC name of [1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]-2,2-dimethylpropyl] propan-2-yl hydrogen phosphate (CID 66630709) is [1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]-2,2-dimethylpropyl] propan-2-yl hydrogen phosphate.

What is the SMILES notation for [1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]-2,2-dimethylpropyl] propan-2-yl hydrogen phosphate?

The canonical SMILES for [1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]-2,2-dimethylpropyl] propan-2-yl hydrogen phosphate is CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(F)(F)F)c4)c3)n2C(OP(=O)(O)OC(C)C)C(C)(C)C)n(CC)c1=O.

What is the InChIKey of [1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]-2,2-dimethylpropyl] propan-2-yl hydrogen phosphate?

The InChIKey is WJOLQRQJLUYSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38F3N6O6P/c1-8-13-37-25(39)22-24(36(9-2)27(37)40)34-23(38(22)26(28(5,6)7)44-45(41,42)43-18(3)4)20-15-33-35(17-20)16-19-11-10-12-21(14-19)29(30,31)32/h10-12,14-15,17-18,26H,8-9,13,16H2,1-7H3,(H,41,42).

What are the key properties of [1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]-2,2-dimethylpropyl] propan-2-yl hydrogen phosphate?

[1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]-2,2-dimethylpropyl] propan-2-yl hydrogen phosphate has a molecular weight of 654.63 g/mol, XLogP of 5.81, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-ethyl-2,6-dioxo-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]purin-7-yl]-2,2-dimethylpropyl] propan-2-yl hydrogen phosphate is sourced from PubChem (CID 66630709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).