magnesium;7-[(3-bromophenyl)methyl]-8-[(3-butanoylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzaldehyde;7-[(3-bromophenyl)methyl]-8-[[3-(1-hydroxybutyl)phenyl]methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[[3-(hydroxymethyl)phenyl]methyl]-1,3-dimethylpurine-2,6-dione;bis(dichloromethane);oxolane;propane;bromide

C103H111Br5Cl4MgN16O13 — CID 159837681

About magnesium;7-[(3-bromophenyl)methyl]-8-[(3-butanoylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzaldehyde;7-[(3-bromophenyl)methyl]-8-[[3-(1-hydroxybutyl)phenyl]methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[[3-(hydroxymethyl)phenyl]methyl]-1,3-dimethylpurine-2,6-dione;bis(dichloromethane);oxolane;propane;bromide

magnesium;7-[(3-bromophenyl)methyl]-8-[(3-butanoylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzaldehyde;7-[(3-bromophenyl)methyl]-8-[[3-(1-hydroxybutyl)phenyl]methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[[3-(hydroxymethyl)phenyl]methyl]-1,3-dimethylpurine-2,6-dione;bis(dichloromethane);oxolane;propane;bromide (PubChem CID 159837681) has the molecular formula C103H111Br5Cl4MgN16O13 and a molecular weight of 2346.76 g/mol. Its IUPAC name is magnesium;7-[(3-bromophenyl)methyl]-8-[(3-butanoylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzaldehyde;7-[(3-bromophenyl)methyl]-8-[[3-(1-hydroxybutyl)phenyl]methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[[3-(hydroxymethyl)phenyl]methyl]-1,3-dimethylpurine-2,6-dione;bis(dichloromethane);oxolane;propane;bromide.

Molecular Properties

• Compound Name: magnesium;7-[(3-bromophenyl)methyl]-8-[(3-butanoylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzaldehyde;7-[(3-bromophenyl)methyl]-8-[[3-(1-hydroxybutyl)phenyl]methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[[3-(hydroxymethyl)phenyl]methyl]-1,3-dimethylpurine-2,6-dione;bis(dichloromethane);oxolane;propane;bromide
• PubChem CID: 159837681
• Molecular Formula: C103H111Br5Cl4MgN16O13
• Molecular Weight: 2346.76 g/mol
• Exact Mass: 2338.30
• IUPAC Name: magnesium;7-[(3-bromophenyl)methyl]-8-[(3-butanoylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzaldehyde;7-[(3-bromophenyl)methyl]-8-[[3-(1-hydroxybutyl)phenyl]methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[[3-(hydroxymethyl)phenyl]methyl]-1,3-dimethylpurine-2,6-dione;bis(dichloromethane);oxolane;propane;bromide
• SMILES: C1CCOC1.CCCC(=O)c1cccc(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.CCCC(O)c1cccc(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.ClCCl.ClCCl.Cn1c(=O)c2c(nc(Cc3cccc(C=O)c3)n2Cc2cccc(Br)c2)n(C)c1=O.Cn1c(=O)c2c(nc(Cc3cccc(CO)c3)n2Cc2cccc(Br)c2)n(C)c1=O.[Br-].[CH2-]CC.[Mg+2]
• InChI: InChI=1S/C25H27BrN4O3.C25H25BrN4O3.C22H21BrN4O3.C22H19BrN4O3.C4H8O.C3H7.2CH2Cl2.BrH.Mg/c2*1-4-7-20(31)18-10-5-8-16(12-18)14-21-27-23-22(24(32)29(3)25(33)28(23)2)30(21)15-17-9-6-11-19(26)13-17;2*1-25-20-19(21(29)26(2)22(25)30)27(12-15-6-4-8-17(23)10-15)18(24-20)11-14-5-3-7-16(9-14)13-28;1-2-4-5-3-1;1-3-2;2*2-1-3;;/h5-6,8-13,20,31H,4,7,14-15H2,1-3H3;5-6,8-13H,4,7,14-15H2,1-3H3;3-10,28H,11-13H2,1-2H3;3-10,13H,11-12H2,1-2H3;1-4H2;1,3H2,2H3;2*1H2;1H;/q;;;;;-1;;;;+2/p-1
• InChIKey: JRFAMYJQXYUXSP-UHFFFAOYSA-M
• XLogP: 13.96
• TPSA: 331.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 29
• Rotatable Bonds: 24
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2346.76
LogP ≤ 5	13.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of magnesium;7-[(3-bromophenyl)methyl]-8-[(3-butanoylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzaldehyde;7-[(3-bromophenyl)methyl]-8-[[3-(1-hydroxybutyl)phenyl]methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[[3-(hydroxymethyl)phenyl]methyl]-1,3-dimethylpurine-2,6-dione;bis(dichloromethane);oxolane;propane;bromide?

The IUPAC name of magnesium;7-[(3-bromophenyl)methyl]-8-[(3-butanoylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzaldehyde;7-[(3-bromophenyl)methyl]-8-[[3-(1-hydroxybutyl)phenyl]methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[[3-(hydroxymethyl)phenyl]methyl]-1,3-dimethylpurine-2,6-dione;bis(dichloromethane);oxolane;propane;bromide (CID 159837681) is magnesium;7-[(3-bromophenyl)methyl]-8-[(3-butanoylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzaldehyde;7-[(3-bromophenyl)methyl]-8-[[3-(1-hydroxybutyl)phenyl]methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[[3-(hydroxymethyl)phenyl]methyl]-1,3-dimethylpurine-2,6-dione;bis(dichloromethane);oxolane;propane;bromide.

What is the SMILES notation for magnesium;7-[(3-bromophenyl)methyl]-8-[(3-butanoylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzaldehyde;7-[(3-bromophenyl)methyl]-8-[[3-(1-hydroxybutyl)phenyl]methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[[3-(hydroxymethyl)phenyl]methyl]-1,3-dimethylpurine-2,6-dione;bis(dichloromethane);oxolane;propane;bromide?

The canonical SMILES for magnesium;7-[(3-bromophenyl)methyl]-8-[(3-butanoylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzaldehyde;7-[(3-bromophenyl)methyl]-8-[[3-(1-hydroxybutyl)phenyl]methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[[3-(hydroxymethyl)phenyl]methyl]-1,3-dimethylpurine-2,6-dione;bis(dichloromethane);oxolane;propane;bromide is C1CCOC1.CCCC(=O)c1cccc(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.CCCC(O)c1cccc(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.ClCCl.ClCCl.Cn1c(=O)c2c(nc(Cc3cccc(C=O)c3)n2Cc2cccc(Br)c2)n(C)c1=O.Cn1c(=O)c2c(nc(Cc3cccc(CO)c3)n2Cc2cccc(Br)c2)n(C)c1=O.[Br-].[CH2-]CC.[Mg+2].

What is the InChIKey of magnesium;7-[(3-bromophenyl)methyl]-8-[(3-butanoylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzaldehyde;7-[(3-bromophenyl)methyl]-8-[[3-(1-hydroxybutyl)phenyl]methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[[3-(hydroxymethyl)phenyl]methyl]-1,3-dimethylpurine-2,6-dione;bis(dichloromethane);oxolane;propane;bromide?

The InChIKey is JRFAMYJQXYUXSP-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H27BrN4O3.C25H25BrN4O3.C22H21BrN4O3.C22H19BrN4O3.C4H8O.C3H7.2CH2Cl2.BrH.Mg/c2*1-4-7-20(31)18-10-5-8-16(12-18)14-21-27-23-22(24(32)29(3)25(33)28(23)2)30(21)15-17-9-6-11-19(26)13-17;2*1-25-20-19(21(29)26(2)22(25)30)27(12-15-6-4-8-17(23)10-15)18(24-20)11-14-5-3-7-16(9-14)13-28;1-2-4-5-3-1;1-3-2;2*2-1-3;;/h5-6,8-13,20,31H,4,7,14-15H2,1-3H3;5-6,8-13H,4,7,14-15H2,1-3H3;3-10,28H,11-13H2,1-2H3;3-10,13H,11-12H2,1-2H3;1-4H2;1,3H2,2H3;2*1H2;1H;/q;;;;;-1;;;;+2/p-1.

What are the key properties of magnesium;7-[(3-bromophenyl)methyl]-8-[(3-butanoylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzaldehyde;7-[(3-bromophenyl)methyl]-8-[[3-(1-hydroxybutyl)phenyl]methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[[3-(hydroxymethyl)phenyl]methyl]-1,3-dimethylpurine-2,6-dione;bis(dichloromethane);oxolane;propane;bromide?

magnesium;7-[(3-bromophenyl)methyl]-8-[(3-butanoylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzaldehyde;7-[(3-bromophenyl)methyl]-8-[[3-(1-hydroxybutyl)phenyl]methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[[3-(hydroxymethyl)phenyl]methyl]-1,3-dimethylpurine-2,6-dione;bis(dichloromethane);oxolane;propane;bromide has a molecular weight of 2346.76 g/mol, XLogP of 13.96, 24 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;7-[(3-bromophenyl)methyl]-8-[(3-butanoylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzaldehyde;7-[(3-bromophenyl)methyl]-8-[[3-(1-hydroxybutyl)phenyl]methyl]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[[3-(hydroxymethyl)phenyl]methyl]-1,3-dimethylpurine-2,6-dione;bis(dichloromethane);oxolane;propane;bromide is sourced from PubChem (CID 159837681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).