6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl acetate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl benzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2,2-dimethylpropanoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methoxyacetate;1-(5-methoxyhexyl)-3,7-dimethylpurine-2,6-dione

C83H120N20O20 — CID 158018812

About 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl acetate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl benzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2,2-dimethylpropanoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methoxyacetate;1-(5-methoxyhexyl)-3,7-dimethylpurine-2,6-dione

6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl acetate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl benzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2,2-dimethylpropanoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methoxyacetate;1-(5-methoxyhexyl)-3,7-dimethylpurine-2,6-dione (PubChem CID 158018812) has the molecular formula C83H120N20O20 and a molecular weight of 1717.99 g/mol. Its IUPAC name is 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl acetate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl benzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2,2-dimethylpropanoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methoxyacetate;1-(5-methoxyhexyl)-3,7-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl acetate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl benzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2,2-dimethylpropanoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methoxyacetate;1-(5-methoxyhexyl)-3,7-dimethylpurine-2,6-dione
• PubChem CID: 158018812
• Molecular Formula: C83H120N20O20
• Molecular Weight: 1717.99 g/mol
• Exact Mass: 1716.90
• IUPAC Name: 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl acetate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl benzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2,2-dimethylpropanoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methoxyacetate;1-(5-methoxyhexyl)-3,7-dimethylpurine-2,6-dione
• SMILES: CC(=O)OC(C)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O.CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)C(C)(C)C.CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)c1ccccc1.COC(C)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O.COCC(=O)OC(C)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O
• InChI: InChI=1S/C20H24N4O4.C18H28N4O4.C16H24N4O5.C15H22N4O4.C14H22N4O3/c1-14(28-19(26)15-10-5-4-6-11-15)9-7-8-12-24-18(25)16-17(21-13-22(16)2)23(3)20(24)27;1-12(26-16(24)18(2,3)4)9-7-8-10-22-15(23)13-14(19-11-20(13)5)21(6)17(22)25;1-11(25-12(21)9-24-4)7-5-6-8-20-15(22)13-14(17-10-18(13)2)19(3)16(20)23;1-10(23-11(2)20)7-5-6-8-19-14(21)12-13(16-9-17(12)3)18(4)15(19)22;1-10(21-4)7-5-6-8-18-13(19)11-12(15-9-16(11)2)17(3)14(18)20/h4-6,10-11,13-14H,7-9,12H2,1-3H3;11-12H,7-10H2,1-6H3;10-11H,5-9H2,1-4H3;9-10H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3
• InChIKey: FFUSLXIAFDMKRJ-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 432.76 Ų
• H-Bond Acceptors: 40
• Rotatable Bonds: 33
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1717.99
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl acetate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl benzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2,2-dimethylpropanoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methoxyacetate;1-(5-methoxyhexyl)-3,7-dimethylpurine-2,6-dione?

The IUPAC name of 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl acetate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl benzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2,2-dimethylpropanoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methoxyacetate;1-(5-methoxyhexyl)-3,7-dimethylpurine-2,6-dione (CID 158018812) is 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl acetate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl benzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2,2-dimethylpropanoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methoxyacetate;1-(5-methoxyhexyl)-3,7-dimethylpurine-2,6-dione.

What is the SMILES notation for 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl acetate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl benzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2,2-dimethylpropanoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methoxyacetate;1-(5-methoxyhexyl)-3,7-dimethylpurine-2,6-dione?

The canonical SMILES for 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl acetate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl benzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2,2-dimethylpropanoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methoxyacetate;1-(5-methoxyhexyl)-3,7-dimethylpurine-2,6-dione is CC(=O)OC(C)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O.CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)C(C)(C)C.CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)c1ccccc1.COC(C)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O.COCC(=O)OC(C)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O.

What is the InChIKey of 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl acetate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl benzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2,2-dimethylpropanoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methoxyacetate;1-(5-methoxyhexyl)-3,7-dimethylpurine-2,6-dione?

The InChIKey is FFUSLXIAFDMKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4.C18H28N4O4.C16H24N4O5.C15H22N4O4.C14H22N4O3/c1-14(28-19(26)15-10-5-4-6-11-15)9-7-8-12-24-18(25)16-17(21-13-22(16)2)23(3)20(24)27;1-12(26-16(24)18(2,3)4)9-7-8-10-22-15(23)13-14(19-11-20(13)5)21(6)17(22)25;1-11(25-12(21)9-24-4)7-5-6-8-20-15(22)13-14(17-10-18(13)2)19(3)16(20)23;1-10(23-11(2)20)7-5-6-8-19-14(21)12-13(16-9-17(12)3)18(4)15(19)22;1-10(21-4)7-5-6-8-18-13(19)11-12(15-9-16(11)2)17(3)14(18)20/h4-6,10-11,13-14H,7-9,12H2,1-3H3;11-12H,7-10H2,1-6H3;10-11H,5-9H2,1-4H3;9-10H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3.

What are the key properties of 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl acetate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl benzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2,2-dimethylpropanoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methoxyacetate;1-(5-methoxyhexyl)-3,7-dimethylpurine-2,6-dione?

6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl acetate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl benzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2,2-dimethylpropanoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methoxyacetate;1-(5-methoxyhexyl)-3,7-dimethylpurine-2,6-dione has a molecular weight of 1717.99 g/mol, XLogP of 4.81, 33 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl acetate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl benzoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2,2-dimethylpropanoate;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yl 2-methoxyacetate;1-(5-methoxyhexyl)-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 158018812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).