[4-[6-[[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-2-chloropurin-9-yl]-2-methoxybutyl] 2-methylpropanoate

C29H38ClN5O6 — CID 166754367

About [4-[6-[[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-2-chloropurin-9-yl]-2-methoxybutyl] 2-methylpropanoate

[4-[6-[[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-2-chloropurin-9-yl]-2-methoxybutyl] 2-methylpropanoate (PubChem CID 166754367) has the molecular formula C29H38ClN5O6 and a molecular weight of 588.11 g/mol. Its IUPAC name is [4-[6-[[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-2-chloropurin-9-yl]-2-methoxybutyl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [4-[6-[[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-2-chloropurin-9-yl]-2-methoxybutyl] 2-methylpropanoate
• PubChem CID: 166754367
• Molecular Formula: C29H38ClN5O6
• Molecular Weight: 588.11 g/mol
• Exact Mass: 587.25
• IUPAC Name: [4-[6-[[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-2-chloropurin-9-yl]-2-methoxybutyl] 2-methylpropanoate
• SMILES: COC(CCn1cnc2c(NC(=O)CC(C)(C)c3c(C)cc(C)cc3OC(C)=O)nc(Cl)nc21)COC(=O)C(C)C
• InChI: InChI=1S/C29H38ClN5O6/c1-16(2)27(38)40-14-20(39-8)9-10-35-15-31-24-25(33-28(30)34-26(24)35)32-22(37)13-29(6,7)23-18(4)11-17(3)12-21(23)41-19(5)36/h11-12,15-16,20H,9-10,13-14H2,1-8H3,(H,32,33,34,37)
• InChIKey: ZDGVTJFRKKKBOZ-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 134.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.11
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[6-[[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-2-chloropurin-9-yl]-2-methoxybutyl] 2-methylpropanoate?

The IUPAC name of [4-[6-[[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-2-chloropurin-9-yl]-2-methoxybutyl] 2-methylpropanoate (CID 166754367) is [4-[6-[[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-2-chloropurin-9-yl]-2-methoxybutyl] 2-methylpropanoate.

What is the SMILES notation for [4-[6-[[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-2-chloropurin-9-yl]-2-methoxybutyl] 2-methylpropanoate?

The canonical SMILES for [4-[6-[[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-2-chloropurin-9-yl]-2-methoxybutyl] 2-methylpropanoate is COC(CCn1cnc2c(NC(=O)CC(C)(C)c3c(C)cc(C)cc3OC(C)=O)nc(Cl)nc21)COC(=O)C(C)C.

What is the InChIKey of [4-[6-[[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-2-chloropurin-9-yl]-2-methoxybutyl] 2-methylpropanoate?

The InChIKey is ZDGVTJFRKKKBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38ClN5O6/c1-16(2)27(38)40-14-20(39-8)9-10-35-15-31-24-25(33-28(30)34-26(24)35)32-22(37)13-29(6,7)23-18(4)11-17(3)12-21(23)41-19(5)36/h11-12,15-16,20H,9-10,13-14H2,1-8H3,(H,32,33,34,37).

What are the key properties of [4-[6-[[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-2-chloropurin-9-yl]-2-methoxybutyl] 2-methylpropanoate?

[4-[6-[[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-2-chloropurin-9-yl]-2-methoxybutyl] 2-methylpropanoate has a molecular weight of 588.11 g/mol, XLogP of 4.93, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-[[3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoyl]amino]-2-chloropurin-9-yl]-2-methoxybutyl] 2-methylpropanoate is sourced from PubChem (CID 166754367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).