8-bromo-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione;3-(4-methyl-1,3-oxazol-2-yl)phenol

C48H41Br3N10O8 — CID 159041737

About 8-bromo-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione;3-(4-methyl-1,3-oxazol-2-yl)phenol

8-bromo-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione;3-(4-methyl-1,3-oxazol-2-yl)phenol (PubChem CID 159041737) has the molecular formula C48H41Br3N10O8 and a molecular weight of 1125.63 g/mol. Its IUPAC name is 8-bromo-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione;3-(4-methyl-1,3-oxazol-2-yl)phenol.

Molecular Properties

• Compound Name: 8-bromo-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione;3-(4-methyl-1,3-oxazol-2-yl)phenol
• PubChem CID: 159041737
• Molecular Formula: C48H41Br3N10O8
• Molecular Weight: 1125.63 g/mol
• Exact Mass: 1122.07
• IUPAC Name: 8-bromo-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione;3-(4-methyl-1,3-oxazol-2-yl)phenol
• SMILES: Cc1coc(-c2cccc(O)c2)n1.Cc1coc(-c2cccc(Oc3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3cccc(Br)c3)c2)n1.Cn1c(=O)c2c(nc(Br)n2Cc2cccc(Br)c2)n(C)c1=O
• InChI: InChI=1S/C24H20BrN5O4.C14H12Br2N4O2.C10H9NO2/c1-14-13-33-21(26-14)16-7-5-9-18(11-16)34-23-27-20-19(22(31)29(3)24(32)28(20)2)30(23)12-15-6-4-8-17(25)10-15;1-18-11-10(12(21)19(2)14(18)22)20(13(16)17-11)7-8-4-3-5-9(15)6-8;1-7-6-13-10(11-7)8-3-2-4-9(12)5-8/h4-11,13H,12H2,1-3H3;3-6H,7H2,1-2H3;2-6,12H,1H3
• InChIKey: JWDJIBWCWIIJGZ-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 205.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1125.63
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione;3-(4-methyl-1,3-oxazol-2-yl)phenol?

The IUPAC name of 8-bromo-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione;3-(4-methyl-1,3-oxazol-2-yl)phenol (CID 159041737) is 8-bromo-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione;3-(4-methyl-1,3-oxazol-2-yl)phenol.

What is the SMILES notation for 8-bromo-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione;3-(4-methyl-1,3-oxazol-2-yl)phenol?

The canonical SMILES for 8-bromo-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione;3-(4-methyl-1,3-oxazol-2-yl)phenol is Cc1coc(-c2cccc(O)c2)n1.Cc1coc(-c2cccc(Oc3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3cccc(Br)c3)c2)n1.Cn1c(=O)c2c(nc(Br)n2Cc2cccc(Br)c2)n(C)c1=O.

What is the InChIKey of 8-bromo-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione;3-(4-methyl-1,3-oxazol-2-yl)phenol?

The InChIKey is JWDJIBWCWIIJGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20BrN5O4.C14H12Br2N4O2.C10H9NO2/c1-14-13-33-21(26-14)16-7-5-9-18(11-16)34-23-27-20-19(22(31)29(3)24(32)28(20)2)30(23)12-15-6-4-8-17(25)10-15;1-18-11-10(12(21)19(2)14(18)22)20(13(16)17-11)7-8-4-3-5-9(15)6-8;1-7-6-13-10(11-7)8-3-2-4-9(12)5-8/h4-11,13H,12H2,1-3H3;3-6H,7H2,1-2H3;2-6,12H,1H3.

What are the key properties of 8-bromo-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione;3-(4-methyl-1,3-oxazol-2-yl)phenol?

8-bromo-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione;3-(4-methyl-1,3-oxazol-2-yl)phenol has a molecular weight of 1125.63 g/mol, XLogP of 8.36, 8 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione;3-(4-methyl-1,3-oxazol-2-yl)phenol is sourced from PubChem (CID 159041737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).