[[8-[1-[[3-(1,1-difluoroethyl)phenyl]methyl]pyrazol-4-yl]-3-ethyl-2,6-dioxo-1-propylpurin-7-yl]methyl-methylamino]phosphonic acid

C24H30F2N7O5P — CID 161101607

About [[8-[1-[[3-(1,1-difluoroethyl)phenyl]methyl]pyrazol-4-yl]-3-ethyl-2,6-dioxo-1-propylpurin-7-yl]methyl-methylamino]phosphonic acid

[[8-[1-[[3-(1,1-difluoroethyl)phenyl]methyl]pyrazol-4-yl]-3-ethyl-2,6-dioxo-1-propylpurin-7-yl]methyl-methylamino]phosphonic acid (PubChem CID 161101607) has the molecular formula C24H30F2N7O5P and a molecular weight of 565.52 g/mol. Its IUPAC name is [[8-[1-[[3-(1,1-difluoroethyl)phenyl]methyl]pyrazol-4-yl]-3-ethyl-2,6-dioxo-1-propylpurin-7-yl]methyl-methylamino]phosphonic acid.

Molecular Properties

• Compound Name: [[8-[1-[[3-(1,1-difluoroethyl)phenyl]methyl]pyrazol-4-yl]-3-ethyl-2,6-dioxo-1-propylpurin-7-yl]methyl-methylamino]phosphonic acid
• PubChem CID: 161101607
• Molecular Formula: C24H30F2N7O5P
• Molecular Weight: 565.52 g/mol
• Exact Mass: 565.20
• IUPAC Name: [[8-[1-[[3-(1,1-difluoroethyl)phenyl]methyl]pyrazol-4-yl]-3-ethyl-2,6-dioxo-1-propylpurin-7-yl]methyl-methylamino]phosphonic acid
• SMILES: CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(C)(F)F)c4)c3)n2CN(C)P(=O)(O)O)n(CC)c1=O
• InChI: InChI=1S/C24H30F2N7O5P/c1-5-10-32-22(34)19-21(31(6-2)23(32)35)28-20(33(19)15-29(4)39(36,37)38)17-12-27-30(14-17)13-16-8-7-9-18(11-16)24(3,25)26/h7-9,11-12,14H,5-6,10,13,15H2,1-4H3,(H2,36,37,38)
• InChIKey: UIMTWNHUOKYKIN-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 140.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.52
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[8-[1-[[3-(1,1-difluoroethyl)phenyl]methyl]pyrazol-4-yl]-3-ethyl-2,6-dioxo-1-propylpurin-7-yl]methyl-methylamino]phosphonic acid?

The IUPAC name of [[8-[1-[[3-(1,1-difluoroethyl)phenyl]methyl]pyrazol-4-yl]-3-ethyl-2,6-dioxo-1-propylpurin-7-yl]methyl-methylamino]phosphonic acid (CID 161101607) is [[8-[1-[[3-(1,1-difluoroethyl)phenyl]methyl]pyrazol-4-yl]-3-ethyl-2,6-dioxo-1-propylpurin-7-yl]methyl-methylamino]phosphonic acid.

What is the SMILES notation for [[8-[1-[[3-(1,1-difluoroethyl)phenyl]methyl]pyrazol-4-yl]-3-ethyl-2,6-dioxo-1-propylpurin-7-yl]methyl-methylamino]phosphonic acid?

The canonical SMILES for [[8-[1-[[3-(1,1-difluoroethyl)phenyl]methyl]pyrazol-4-yl]-3-ethyl-2,6-dioxo-1-propylpurin-7-yl]methyl-methylamino]phosphonic acid is CCCn1c(=O)c2c(nc(-c3cnn(Cc4cccc(C(C)(F)F)c4)c3)n2CN(C)P(=O)(O)O)n(CC)c1=O.

What is the InChIKey of [[8-[1-[[3-(1,1-difluoroethyl)phenyl]methyl]pyrazol-4-yl]-3-ethyl-2,6-dioxo-1-propylpurin-7-yl]methyl-methylamino]phosphonic acid?

The InChIKey is UIMTWNHUOKYKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N7O5P/c1-5-10-32-22(34)19-21(31(6-2)23(32)35)28-20(33(19)15-29(4)39(36,37)38)17-12-27-30(14-17)13-16-8-7-9-18(11-16)24(3,25)26/h7-9,11-12,14H,5-6,10,13,15H2,1-4H3,(H2,36,37,38).

What are the key properties of [[8-[1-[[3-(1,1-difluoroethyl)phenyl]methyl]pyrazol-4-yl]-3-ethyl-2,6-dioxo-1-propylpurin-7-yl]methyl-methylamino]phosphonic acid?

[[8-[1-[[3-(1,1-difluoroethyl)phenyl]methyl]pyrazol-4-yl]-3-ethyl-2,6-dioxo-1-propylpurin-7-yl]methyl-methylamino]phosphonic acid has a molecular weight of 565.52 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[8-[1-[[3-(1,1-difluoroethyl)phenyl]methyl]pyrazol-4-yl]-3-ethyl-2,6-dioxo-1-propylpurin-7-yl]methyl-methylamino]phosphonic acid is sourced from PubChem (CID 161101607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).