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;[(2R)-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;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxymethyl 2,2-dimethylpropanoate;1-(5-methoxyhexyl)-3,7-dimethylpurine-2,6-dione

C102H150N24O25 — CID 158549473

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;[(2R)-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;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxymethyl 2,2-dimethylpropanoate;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;[(2R)-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;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxymethyl 2,2-dimethylpropanoate;1-(5-methoxyhexyl)-3,7-dimethylpurine-2,6-dione (PubChem CID 158549473) has the molecular formula C102H150N24O25 and a molecular weight of 2112.46 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;[(2R)-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;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxymethyl 2,2-dimethylpropanoate;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;[(2R)-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;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxymethyl 2,2-dimethylpropanoate;1-(5-methoxyhexyl)-3,7-dimethylpurine-2,6-dione
• PubChem CID: 158549473
• Molecular Formula: C102H150N24O25
• Molecular Weight: 2112.46 g/mol
• Exact Mass: 2111.12
• 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;[(2R)-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;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxymethyl 2,2-dimethylpropanoate;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)c1ccccc1.CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OCOC(=O)C(C)(C)C.COC(C)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O.COCC(=O)OC(C)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O.C[C@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)C(C)(C)C
• InChI: InChI=1S/C20H24N4O4.C19H30N4O5.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;1-13(27-12-28-17(25)19(2,3)4)9-7-8-10-23-16(24)14-15(20-11-21(14)5)22(6)18(23)26;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;11,13H,7-10,12H2,1-6H3;11-12H,7-10H2,1-6H3;10-11H,5-9H2,1-4H3;9-10H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3/t;;12-;;;/m..1.../s1
• InChIKey: HPNPREOGBABYGR-JLTMQIRPSA-N
• XLogP: 6.36
• TPSA: 530.11 Ų
• H-Bond Acceptors: 49
• Rotatable Bonds: 41
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2112.46
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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;[(2R)-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;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxymethyl 2,2-dimethylpropanoate;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;[(2R)-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;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxymethyl 2,2-dimethylpropanoate;1-(5-methoxyhexyl)-3,7-dimethylpurine-2,6-dione (CID 158549473) 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;[(2R)-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;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxymethyl 2,2-dimethylpropanoate;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;[(2R)-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;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxymethyl 2,2-dimethylpropanoate;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;[(2R)-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;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxymethyl 2,2-dimethylpropanoate;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)c1ccccc1.CC(CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OCOC(=O)C(C)(C)C.COC(C)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O.COCC(=O)OC(C)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O.C[C@H](CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)OC(=O)C(C)(C)C.

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;[(2R)-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;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxymethyl 2,2-dimethylpropanoate;1-(5-methoxyhexyl)-3,7-dimethylpurine-2,6-dione?

The InChIKey is HPNPREOGBABYGR-JLTMQIRPSA-N. The full InChI is InChI=1S/C20H24N4O4.C19H30N4O5.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;1-13(27-12-28-17(25)19(2,3)4)9-7-8-10-23-16(24)14-15(20-11-21(14)5)22(6)18(23)26;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;11,13H,7-10,12H2,1-6H3;11-12H,7-10H2,1-6H3;10-11H,5-9H2,1-4H3;9-10H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3/t;;12-;;;/m..1.../s1.

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;[(2R)-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;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxymethyl 2,2-dimethylpropanoate;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;[(2R)-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;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxymethyl 2,2-dimethylpropanoate;1-(5-methoxyhexyl)-3,7-dimethylpurine-2,6-dione has a molecular weight of 2112.46 g/mol, XLogP of 6.36, 41 rotatable bonds, 0 hydrogen bond donors, and 49 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;[(2R)-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;6-(3,7-dimethyl-2,6-dioxopurin-1-yl)hexan-2-yloxymethyl 2,2-dimethylpropanoate;1-(5-methoxyhexyl)-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 158549473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).