[1-amino-2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate

C20H26F3N7O5 — CID 91513210

About [1-amino-2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate

[1-amino-2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 91513210) has the molecular formula C20H26F3N7O5 and a molecular weight of 501.47 g/mol. Its IUPAC name is [1-amino-2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [1-amino-2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 91513210
• Molecular Formula: C20H26F3N7O5
• Molecular Weight: 501.47 g/mol
• Exact Mass: 501.19
• IUPAC Name: [1-amino-2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
• SMILES: CC(C)=CCn1c(N2CCNCC2)nc2c1c(=O)n(C(C)(OC(=O)C(F)(F)F)C(N)=O)c(=O)n2C
• InChI: InChI=1S/C20H26F3N7O5/c1-11(2)5-8-29-12-13(26-17(29)28-9-6-25-7-10-28)27(4)18(34)30(14(12)31)19(3,15(24)32)35-16(33)20(21,22)23/h5,25H,6-10H2,1-4H3,(H2,24,32)
• InChIKey: NLYNWBQPOOOEKW-UHFFFAOYSA-N
• XLogP: -0.46
• TPSA: 146.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.47
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-amino-2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [1-amino-2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate (CID 91513210) is [1-amino-2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [1-amino-2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [1-amino-2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate is CC(C)=CCn1c(N2CCNCC2)nc2c1c(=O)n(C(C)(OC(=O)C(F)(F)F)C(N)=O)c(=O)n2C.

What is the InChIKey of [1-amino-2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate?

The InChIKey is NLYNWBQPOOOEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N7O5/c1-11(2)5-8-29-12-13(26-17(29)28-9-6-25-7-10-28)27(4)18(34)30(14(12)31)19(3,15(24)32)35-16(33)20(21,22)23/h5,25H,6-10H2,1-4H3,(H2,24,32).

What are the key properties of [1-amino-2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate?

[1-amino-2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 501.47 g/mol, XLogP of -0.46, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-amino-2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91513210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).