7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1-hydroxybutyl)phenoxy]-1,3-dimethylpurine-2,6-dione;dichloromethane

C49H50Br2Cl2N8O8 — CID 157495354

About 7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1-hydroxybutyl)phenoxy]-1,3-dimethylpurine-2,6-dione;dichloromethane

7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1-hydroxybutyl)phenoxy]-1,3-dimethylpurine-2,6-dione;dichloromethane (PubChem CID 157495354) has the molecular formula C49H50Br2Cl2N8O8 and a molecular weight of 1109.70 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1-hydroxybutyl)phenoxy]-1,3-dimethylpurine-2,6-dione;dichloromethane.

Molecular Properties

• Compound Name: 7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1-hydroxybutyl)phenoxy]-1,3-dimethylpurine-2,6-dione;dichloromethane
• PubChem CID: 157495354
• Molecular Formula: C49H50Br2Cl2N8O8
• Molecular Weight: 1109.70 g/mol
• Exact Mass: 1106.15
• IUPAC Name: 7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1-hydroxybutyl)phenoxy]-1,3-dimethylpurine-2,6-dione;dichloromethane
• SMILES: CCCC(=O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.CCCC(O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.ClCCl
• InChI: InChI=1S/C24H25BrN4O4.C24H23BrN4O4.CH2Cl2/c2*1-4-7-19(30)16-9-6-11-18(13-16)33-23-26-21-20(22(31)28(3)24(32)27(21)2)29(23)14-15-8-5-10-17(25)12-15;2-1-3/h5-6,8-13,19,30H,4,7,14H2,1-3H3;5-6,8-13H,4,7,14H2,1-3H3;1H2
• InChIKey: BXTPXUOXRQJCJD-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 179.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.70
LogP ≤ 5	9.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1-hydroxybutyl)phenoxy]-1,3-dimethylpurine-2,6-dione;dichloromethane?

The IUPAC name of 7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1-hydroxybutyl)phenoxy]-1,3-dimethylpurine-2,6-dione;dichloromethane (CID 157495354) is 7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1-hydroxybutyl)phenoxy]-1,3-dimethylpurine-2,6-dione;dichloromethane.

What is the SMILES notation for 7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1-hydroxybutyl)phenoxy]-1,3-dimethylpurine-2,6-dione;dichloromethane?

The canonical SMILES for 7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1-hydroxybutyl)phenoxy]-1,3-dimethylpurine-2,6-dione;dichloromethane is CCCC(=O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.CCCC(O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.ClCCl.

What is the InChIKey of 7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1-hydroxybutyl)phenoxy]-1,3-dimethylpurine-2,6-dione;dichloromethane?

The InChIKey is BXTPXUOXRQJCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BrN4O4.C24H23BrN4O4.CH2Cl2/c2*1-4-7-19(30)16-9-6-11-18(13-16)33-23-26-21-20(22(31)28(3)24(32)27(21)2)29(23)14-15-8-5-10-17(25)12-15;2-1-3/h5-6,8-13,19,30H,4,7,14H2,1-3H3;5-6,8-13H,4,7,14H2,1-3H3;1H2.

What are the key properties of 7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1-hydroxybutyl)phenoxy]-1,3-dimethylpurine-2,6-dione;dichloromethane?

7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1-hydroxybutyl)phenoxy]-1,3-dimethylpurine-2,6-dione;dichloromethane has a molecular weight of 1109.70 g/mol, XLogP of 9.31, 14 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1-hydroxybutyl)phenoxy]-1,3-dimethylpurine-2,6-dione;dichloromethane is sourced from PubChem (CID 157495354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).