3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-N,N-dimethylbenzamide;7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[(3-phenylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;1,3-dimethyl-7-[(4-phenylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione

C117H124Br2N22O18S — CID 157230160

About 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-N,N-dimethylbenzamide;7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[(3-phenylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;1,3-dimethyl-7-[(4-phenylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione

3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-N,N-dimethylbenzamide;7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[(3-phenylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;1,3-dimethyl-7-[(4-phenylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 157230160) has the molecular formula C117H124Br2N22O18S and a molecular weight of 2318.29 g/mol. Its IUPAC name is 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-N,N-dimethylbenzamide;7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[(3-phenylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;1,3-dimethyl-7-[(4-phenylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-N,N-dimethylbenzamide;7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[(3-phenylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;1,3-dimethyl-7-[(4-phenylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 157230160
• Molecular Formula: C117H124Br2N22O18S
• Molecular Weight: 2318.29 g/mol
• Exact Mass: 2314.76
• IUPAC Name: 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-N,N-dimethylbenzamide;7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[(3-phenylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;1,3-dimethyl-7-[(4-phenylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
• SMILES: CCCOCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(-c2ccccc2)cc1.CCCOCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(-c2ccccc2)c1.CCOCc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.CCc1coc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(OC)c2)n1.CN(C)C(=O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1
• InChI: InChI=1S/2C25H28N4O3.C23H22BrN5O4.C23H23BrN4O4.C21H23N5O4S/c1-4-14-32-15-13-21-26-23-22(24(30)28(3)25(31)27(23)2)29(21)17-18-9-8-12-20(16-18)19-10-6-5-7-11-19;1-4-15-32-16-14-21-26-23-22(24(30)28(3)25(31)27(23)2)29(21)17-18-10-12-20(13-11-18)19-8-6-5-7-9-19;1-26(2)20(30)15-8-6-10-17(12-15)33-22-25-19-18(21(31)28(4)23(32)27(19)3)29(22)13-14-7-5-9-16(24)11-14;1-4-31-14-16-8-6-10-18(12-16)32-22-25-20-19(21(29)27(3)23(30)26(20)2)28(22)13-15-7-5-9-17(24)11-15;1-5-14-11-30-16(22-14)12-31-20-23-18-17(19(27)25(3)21(28)24(18)2)26(20)10-13-7-6-8-15(9-13)29-4/h5-12,16H,4,13-15,17H2,1-3H3;5-13H,4,14-17H2,1-3H3;5-12H,13H2,1-4H3;5-12H,4,13-14H2,1-3H3;6-9,11H,5,10,12H2,1-4H3
• InChIKey: ATZWKESMMFWJPU-UHFFFAOYSA-N
• XLogP: 14.88
• TPSA: 410.82 Ų
• H-Bond Acceptors: 40
• Rotatable Bonds: 35
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2318.29
LogP ≤ 5	14.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-N,N-dimethylbenzamide;7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[(3-phenylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;1,3-dimethyl-7-[(4-phenylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-N,N-dimethylbenzamide;7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[(3-phenylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;1,3-dimethyl-7-[(4-phenylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 157230160) is 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-N,N-dimethylbenzamide;7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[(3-phenylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;1,3-dimethyl-7-[(4-phenylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-N,N-dimethylbenzamide;7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[(3-phenylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;1,3-dimethyl-7-[(4-phenylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-N,N-dimethylbenzamide;7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[(3-phenylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;1,3-dimethyl-7-[(4-phenylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione is CCCOCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(-c2ccccc2)cc1.CCCOCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(-c2ccccc2)c1.CCOCc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.CCc1coc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(OC)c2)n1.CN(C)C(=O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.

What is the InChIKey of 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-N,N-dimethylbenzamide;7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[(3-phenylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;1,3-dimethyl-7-[(4-phenylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The InChIKey is ATZWKESMMFWJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H28N4O3.C23H22BrN5O4.C23H23BrN4O4.C21H23N5O4S/c1-4-14-32-15-13-21-26-23-22(24(30)28(3)25(31)27(23)2)29(21)17-18-9-8-12-20(16-18)19-10-6-5-7-11-19;1-4-15-32-16-14-21-26-23-22(24(30)28(3)25(31)27(23)2)29(21)17-18-10-12-20(13-11-18)19-8-6-5-7-9-19;1-26(2)20(30)15-8-6-10-17(12-15)33-22-25-19-18(21(31)28(4)23(32)27(19)3)29(22)13-14-7-5-9-16(24)11-14;1-4-31-14-16-8-6-10-18(12-16)32-22-25-20-19(21(29)27(3)23(30)26(20)2)28(22)13-15-7-5-9-17(24)11-15;1-5-14-11-30-16(22-14)12-31-20-23-18-17(19(27)25(3)21(28)24(18)2)26(20)10-13-7-6-8-15(9-13)29-4/h5-12,16H,4,13-15,17H2,1-3H3;5-13H,4,14-17H2,1-3H3;5-12H,13H2,1-4H3;5-12H,4,13-14H2,1-3H3;6-9,11H,5,10,12H2,1-4H3.

What are the key properties of 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-N,N-dimethylbenzamide;7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[(3-phenylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;1,3-dimethyl-7-[(4-phenylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?

3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-N,N-dimethylbenzamide;7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[(3-phenylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;1,3-dimethyl-7-[(4-phenylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 2318.29 g/mol, XLogP of 14.88, 35 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxy-N,N-dimethylbenzamide;7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;1,3-dimethyl-7-[(3-phenylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;1,3-dimethyl-7-[(4-phenylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 157230160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).