7-[(3-bromophenyl)methyl]-8-[1-[3-(ethoxymethyl)phenyl]propyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-ethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;3-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzamide;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]but-3-enoate

C110H125Br4N21O16S — CID 158403345

About 7-[(3-bromophenyl)methyl]-8-[1-[3-(ethoxymethyl)phenyl]propyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-ethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;3-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzamide;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]but-3-enoate

7-[(3-bromophenyl)methyl]-8-[1-[3-(ethoxymethyl)phenyl]propyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-ethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;3-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzamide;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]but-3-enoate (PubChem CID 158403345) has the molecular formula C110H125Br4N21O16S and a molecular weight of 2349.02 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-8-[1-[3-(ethoxymethyl)phenyl]propyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-ethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;3-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzamide;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]but-3-enoate.

Molecular Properties

• Compound Name: 7-[(3-bromophenyl)methyl]-8-[1-[3-(ethoxymethyl)phenyl]propyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-ethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;3-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzamide;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]but-3-enoate
• PubChem CID: 158403345
• Molecular Formula: C110H125Br4N21O16S
• Molecular Weight: 2349.02 g/mol
• Exact Mass: 2343.61
• IUPAC Name: 7-[(3-bromophenyl)methyl]-8-[1-[3-(ethoxymethyl)phenyl]propyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-ethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;3-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzamide;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]but-3-enoate
• SMILES: C=C(CC(=O)OCC)c1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCCC(O)C(C)(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCCOCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(C(N)=O)c1.CCOCc1cccc(C(CC)c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.CCc1cccc(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1
• InChI: InChI=1S/C26H29BrN4O3.C23H23BrN4O2.C21H27BrN4O3S.C20H21BrN4O4.C20H25N5O4/c1-5-21(19-11-7-10-18(13-19)16-34-6-2)23-28-24-22(25(32)30(4)26(33)29(24)3)31(23)15-17-9-8-12-20(27)14-17;1-4-15-7-5-8-16(11-15)13-19-25-21-20(22(29)27(3)23(30)26(21)2)28(19)14-17-9-6-10-18(24)12-17;1-6-8-15(27)21(2,3)30-19-23-17-16(18(28)25(5)20(29)24(17)4)26(19)12-13-9-7-10-14(22)11-13;1-5-29-15(26)9-12(2)17-22-18-16(19(27)24(4)20(28)23(18)3)25(17)11-13-7-6-8-14(21)10-13;1-4-9-29-10-8-15-22-18-16(19(27)24(3)20(28)23(18)2)25(15)12-13-6-5-7-14(11-13)17(21)26/h7-14,21H,5-6,15-16H2,1-4H3;5-12H,4,13-14H2,1-3H3;7,9-11,15,27H,6,8,12H2,1-5H3;6-8,10H,2,5,9,11H2,1,3-4H3;5-7,11H,4,8-10,12H2,1-3H3,(H2,21,26)
• InChIKey: GYJIOMDYEAYJAF-UHFFFAOYSA-N
• XLogP: 13.76
• TPSA: 417.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 37
• Rotatable Bonds: 34
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2349.02
LogP ≤ 5	13.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-8-[1-[3-(ethoxymethyl)phenyl]propyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-ethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;3-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzamide;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]but-3-enoate?

The IUPAC name of 7-[(3-bromophenyl)methyl]-8-[1-[3-(ethoxymethyl)phenyl]propyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-ethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;3-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzamide;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]but-3-enoate (CID 158403345) is 7-[(3-bromophenyl)methyl]-8-[1-[3-(ethoxymethyl)phenyl]propyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-ethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;3-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzamide;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]but-3-enoate.

What is the SMILES notation for 7-[(3-bromophenyl)methyl]-8-[1-[3-(ethoxymethyl)phenyl]propyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-ethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;3-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzamide;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]but-3-enoate?

The canonical SMILES for 7-[(3-bromophenyl)methyl]-8-[1-[3-(ethoxymethyl)phenyl]propyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-ethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;3-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzamide;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]but-3-enoate is C=C(CC(=O)OCC)c1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCCC(O)C(C)(C)Sc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCCOCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(C(N)=O)c1.CCOCc1cccc(C(CC)c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.CCc1cccc(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.

What is the InChIKey of 7-[(3-bromophenyl)methyl]-8-[1-[3-(ethoxymethyl)phenyl]propyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-ethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;3-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzamide;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]but-3-enoate?

The InChIKey is GYJIOMDYEAYJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN4O3.C23H23BrN4O2.C21H27BrN4O3S.C20H21BrN4O4.C20H25N5O4/c1-5-21(19-11-7-10-18(13-19)16-34-6-2)23-28-24-22(25(32)30(4)26(33)29(24)3)31(23)15-17-9-8-12-20(27)14-17;1-4-15-7-5-8-16(11-15)13-19-25-21-20(22(29)27(3)23(30)26(21)2)28(19)14-17-9-6-10-18(24)12-17;1-6-8-15(27)21(2,3)30-19-23-17-16(18(28)25(5)20(29)24(17)4)26(19)12-13-9-7-10-14(22)11-13;1-5-29-15(26)9-12(2)17-22-18-16(19(27)24(4)20(28)23(18)3)25(17)11-13-7-6-8-14(21)10-13;1-4-9-29-10-8-15-22-18-16(19(27)24(3)20(28)23(18)2)25(15)12-13-6-5-7-14(11-13)17(21)26/h7-14,21H,5-6,15-16H2,1-4H3;5-12H,4,13-14H2,1-3H3;7,9-11,15,27H,6,8,12H2,1-5H3;6-8,10H,2,5,9,11H2,1,3-4H3;5-7,11H,4,8-10,12H2,1-3H3,(H2,21,26).

What are the key properties of 7-[(3-bromophenyl)methyl]-8-[1-[3-(ethoxymethyl)phenyl]propyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-ethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;3-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzamide;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]but-3-enoate?

7-[(3-bromophenyl)methyl]-8-[1-[3-(ethoxymethyl)phenyl]propyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-ethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;3-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzamide;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]but-3-enoate has a molecular weight of 2349.02 g/mol, XLogP of 13.76, 34 rotatable bonds, 2 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3-bromophenyl)methyl]-8-[1-[3-(ethoxymethyl)phenyl]propyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-ethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(3-hydroxy-2-methylhexan-2-yl)sulfanyl-1,3-dimethylpurine-2,6-dione;3-[[1,3-dimethyl-2,6-dioxo-8-(2-propoxyethyl)purin-7-yl]methyl]benzamide;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]but-3-enoate is sourced from PubChem (CID 158403345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).