7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2,2-dimethylpropanoate;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-methylbutanoate

C102H120Br5N21O18S — CID 161470725

About 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2,2-dimethylpropanoate;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-methylbutanoate

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2,2-dimethylpropanoate;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-methylbutanoate (PubChem CID 161470725) has the molecular formula C102H120Br5N21O18S and a molecular weight of 2359.80 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2,2-dimethylpropanoate;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-methylbutanoate.

Molecular Properties

• Compound Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2,2-dimethylpropanoate;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-methylbutanoate
• PubChem CID: 161470725
• Molecular Formula: C102H120Br5N21O18S
• Molecular Weight: 2359.80 g/mol
• Exact Mass: 2353.48
• IUPAC Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2,2-dimethylpropanoate;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-methylbutanoate
• SMILES: CCCCC(O)c1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCCOCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCOC(=O)C(C)(C)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCOC(=O)CC(C)(C)c1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCc1coc(C(C)(C)Sc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)n1
• InChI: InChI=1S/C22H24BrN5O3S.2C21H25BrN4O4.C19H23BrN4O4.C19H23BrN4O3/c1-6-15-12-31-19(24-15)22(2,3)32-20-25-17-16(18(29)27(5)21(30)26(17)4)28(20)11-13-8-7-9-14(23)10-13;1-6-30-15(27)11-21(2,3)19-23-17-16(18(28)25(5)20(29)24(17)4)26(19)12-13-8-7-9-14(22)10-13;1-6-30-19(28)21(2,3)11-15-23-17-16(18(27)25(5)20(29)24(17)4)26(15)12-13-8-7-9-14(22)10-13;1-4-8-27-9-10-28-18-21-16-15(17(25)23(3)19(26)22(16)2)24(18)12-13-6-5-7-14(20)11-13;1-4-5-9-14(25)16-21-17-15(18(26)23(3)19(27)22(17)2)24(16)11-12-7-6-8-13(20)10-12/h7-10,12H,6,11H2,1-5H3;2*7-10H,6,11-12H2,1-5H3;5-7,11H,4,8-10,12H2,1-3H3;6-8,10,14,25H,4-5,9,11H2,1-3H3
• InChIKey: WDASNPMAIUEBCL-UHFFFAOYSA-N
• XLogP: 13.19
• TPSA: 426.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 40
• Rotatable Bonds: 32
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2359.80
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	1
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 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2,2-dimethylpropanoate;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-methylbutanoate?

The IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2,2-dimethylpropanoate;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-methylbutanoate (CID 161470725) is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2,2-dimethylpropanoate;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-methylbutanoate.

What is the SMILES notation for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2,2-dimethylpropanoate;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-methylbutanoate?

The canonical SMILES for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2,2-dimethylpropanoate;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-methylbutanoate is CCCCC(O)c1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCCOCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCOC(=O)C(C)(C)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCOC(=O)CC(C)(C)c1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCc1coc(C(C)(C)Sc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)n1.

What is the InChIKey of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2,2-dimethylpropanoate;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-methylbutanoate?

The InChIKey is WDASNPMAIUEBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN5O3S.2C21H25BrN4O4.C19H23BrN4O4.C19H23BrN4O3/c1-6-15-12-31-19(24-15)22(2,3)32-20-25-17-16(18(29)27(5)21(30)26(17)4)28(20)11-13-8-7-9-14(23)10-13;1-6-30-15(27)11-21(2,3)19-23-17-16(18(28)25(5)20(29)24(17)4)26(19)12-13-8-7-9-14(22)10-13;1-6-30-19(28)21(2,3)11-15-23-17-16(18(27)25(5)20(29)24(17)4)26(15)12-13-8-7-9-14(22)10-13;1-4-8-27-9-10-28-18-21-16-15(17(25)23(3)19(26)22(16)2)24(18)12-13-6-5-7-14(20)11-13;1-4-5-9-14(25)16-21-17-15(18(26)23(3)19(27)22(17)2)24(16)11-12-7-6-8-13(20)10-12/h7-10,12H,6,11H2,1-5H3;2*7-10H,6,11-12H2,1-5H3;5-7,11H,4,8-10,12H2,1-3H3;6-8,10,14,25H,4-5,9,11H2,1-3H3.

What are the key properties of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2,2-dimethylpropanoate;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-methylbutanoate?

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2,2-dimethylpropanoate;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-methylbutanoate has a molecular weight of 2359.80 g/mol, XLogP of 13.19, 32 rotatable bonds, 1 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethoxy)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[2-(4-ethyl-1,3-oxazol-2-yl)propan-2-ylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2,2-dimethylpropanoate;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-3-methylbutanoate is sourced from PubChem (CID 161470725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).