[1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-ethylcarbamic acid

C₁₀H₁₀Cl₄N₆O₂ — CID 175058878

About [1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-ethylcarbamic acid

[1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-ethylcarbamic acid (PubChem CID 175058878) has the molecular formula C₁₀H₁₀Cl₄N₆O₂ and a molecular weight of 388.04 g/mol. Its IUPAC name is [1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-ethylcarbamic acid.

Molecular Properties

• Compound Name: [1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-ethylcarbamic acid
• PubChem CID: 175058878
• Molecular Formula: C₁₀H₁₀Cl₄N₆O₂
• Molecular Weight: 388.04 g/mol
• Exact Mass: 385.96
• IUPAC Name: [1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-ethylcarbamic acid
• SMILES: CCN(C(=O)O)C(n1cnc2c(N)nc(Cl)nc21)C(Cl)(Cl)Cl
• InChI: InChI=1S/C10H10Cl4N6O2/c1-2-19(9(21)22)7(10(12,13)14)20-3-16-4-5(15)17-8(11)18-6(4)20/h3,7H,2H2,1H3,(H,21,22)(H2,15,17,18)
• InChIKey: WTJHHGVNEZAEON-UHFFFAOYSA-N
• XLogP: 2.93
• TPSA: 110.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.04
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-ethylcarbamic acid?

The IUPAC name of [1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-ethylcarbamic acid (CID 175058878) is [1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-ethylcarbamic acid.

What is the SMILES notation for [1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-ethylcarbamic acid?

The canonical SMILES for [1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-ethylcarbamic acid is CCN(C(=O)O)C(n1cnc2c(N)nc(Cl)nc21)C(Cl)(Cl)Cl.

What is the InChIKey of [1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-ethylcarbamic acid?

The InChIKey is WTJHHGVNEZAEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10Cl4N6O2/c1-2-19(9(21)22)7(10(12,13)14)20-3-16-4-5(15)17-8(11)18-6(4)20/h3,7H,2H2,1H3,(H,21,22)(H2,15,17,18).

What are the key properties of [1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-ethylcarbamic acid?

[1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-ethylcarbamic acid has a molecular weight of 388.04 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(6-amino-2-chloropurin-9-yl)-2,2,2-trichloroethyl]-ethylcarbamic acid is sourced from PubChem (CID 175058878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175058878 — identifiers, structure, computed properties (public domain)

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