magnesium;7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurine-8-carbaldehyde;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;butane;bis(dichloromethane);oxolane;chloride

C78H93Br4Cl5MgN16O13 — CID 157336903

About magnesium;7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurine-8-carbaldehyde;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;butane;bis(dichloromethane);oxolane;chloride

magnesium;7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurine-8-carbaldehyde;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;butane;bis(dichloromethane);oxolane;chloride (PubChem CID 157336903) has the molecular formula C78H93Br4Cl5MgN16O13 and a molecular weight of 1983.89 g/mol. Its IUPAC name is magnesium;7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurine-8-carbaldehyde;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;butane;bis(dichloromethane);oxolane;chloride.

Molecular Properties

• Compound Name: magnesium;7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurine-8-carbaldehyde;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;butane;bis(dichloromethane);oxolane;chloride
• PubChem CID: 157336903
• Molecular Formula: C78H93Br4Cl5MgN16O13
• Molecular Weight: 1983.89 g/mol
• Exact Mass: 1976.21
• IUPAC Name: magnesium;7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurine-8-carbaldehyde;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;butane;bis(dichloromethane);oxolane;chloride
• SMILES: C1CCOC1.CCCCC(=O)c1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCCCC(O)c1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.ClCCl.ClCCl.Cn1c(=O)c2c(nc(C=O)n2Cc2cccc(Br)c2)n(C)c1=O.Cn1c(=O)c2c(nc(CO)n2Cc2cccc(Br)c2)n(C)c1=O.[CH2-]CCC.[Cl-].[Mg+2]
• InChI: InChI=1S/C19H23BrN4O3.C19H21BrN4O3.C15H15BrN4O3.C15H13BrN4O3.C4H8O.C4H9.2CH2Cl2.ClH.Mg/c2*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;2*1-18-13-12(14(22)19(2)15(18)23)20(11(8-21)17-13)7-9-4-3-5-10(16)6-9;1-2-4-5-3-1;1-3-4-2;2*2-1-3;;/h6-8,10,14,25H,4-5,9,11H2,1-3H3;6-8,10H,4-5,9,11H2,1-3H3;3-6,21H,7-8H2,1-2H3;3-6,8H,7H2,1-2H3;1-4H2;1,3-4H2,2H3;2*1H2;1H;/q;;;;;-1;;;;+2/p-1
• InChIKey: DWIUIKYQXBLTFJ-UHFFFAOYSA-M
• XLogP: 8.76
• TPSA: 331.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 29
• Rotatable Bonds: 19
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1983.89
LogP ≤ 5	8.76
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]-1,3-dimethyl-2,6-dioxopurine-8-carbaldehyde;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;butane;bis(dichloromethane);oxolane;chloride?

The IUPAC name of magnesium;7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurine-8-carbaldehyde;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;butane;bis(dichloromethane);oxolane;chloride (CID 157336903) is magnesium;7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurine-8-carbaldehyde;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;butane;bis(dichloromethane);oxolane;chloride.

What is the SMILES notation for magnesium;7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurine-8-carbaldehyde;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;butane;bis(dichloromethane);oxolane;chloride?

The canonical SMILES for magnesium;7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurine-8-carbaldehyde;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;butane;bis(dichloromethane);oxolane;chloride is C1CCOC1.CCCCC(=O)c1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCCCC(O)c1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.ClCCl.ClCCl.Cn1c(=O)c2c(nc(C=O)n2Cc2cccc(Br)c2)n(C)c1=O.Cn1c(=O)c2c(nc(CO)n2Cc2cccc(Br)c2)n(C)c1=O.[CH2-]CCC.[Cl-].[Mg+2].

What is the InChIKey of magnesium;7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurine-8-carbaldehyde;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;butane;bis(dichloromethane);oxolane;chloride?

The InChIKey is DWIUIKYQXBLTFJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23BrN4O3.C19H21BrN4O3.C15H15BrN4O3.C15H13BrN4O3.C4H8O.C4H9.2CH2Cl2.ClH.Mg/c2*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;2*1-18-13-12(14(22)19(2)15(18)23)20(11(8-21)17-13)7-9-4-3-5-10(16)6-9;1-2-4-5-3-1;1-3-4-2;2*2-1-3;;/h6-8,10,14,25H,4-5,9,11H2,1-3H3;6-8,10H,4-5,9,11H2,1-3H3;3-6,21H,7-8H2,1-2H3;3-6,8H,7H2,1-2H3;1-4H2;1,3-4H2,2H3;2*1H2;1H;/q;;;;;-1;;;;+2/p-1.

What are the key properties of magnesium;7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurine-8-carbaldehyde;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;butane;bis(dichloromethane);oxolane;chloride?

magnesium;7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurine-8-carbaldehyde;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;butane;bis(dichloromethane);oxolane;chloride has a molecular weight of 1983.89 g/mol, XLogP of 8.76, 19 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]-1,3-dimethyl-2,6-dioxopurine-8-carbaldehyde;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;butane;bis(dichloromethane);oxolane;chloride is sourced from PubChem (CID 157336903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).