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

C74H78Br4Cl2MgN12O13 — CID 159844461

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

magnesium;3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzaldehyde;7-[(3-bromophenyl)methyl]-8-[3-(1-hydroxybutyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;dichloromethane;oxolane;propane;bromide (PubChem CID 159844461) has the molecular formula C74H78Br4Cl2MgN12O13 and a molecular weight of 1758.34 g/mol. Its IUPAC name is magnesium;3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzaldehyde;7-[(3-bromophenyl)methyl]-8-[3-(1-hydroxybutyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;dichloromethane;oxolane;propane;bromide.

Molecular Properties

• Compound Name: magnesium;3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzaldehyde;7-[(3-bromophenyl)methyl]-8-[3-(1-hydroxybutyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;dichloromethane;oxolane;propane;bromide
• PubChem CID: 159844461
• Molecular Formula: C74H78Br4Cl2MgN12O13
• Molecular Weight: 1758.34 g/mol
• Exact Mass: 1752.18
• IUPAC Name: magnesium;3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzaldehyde;7-[(3-bromophenyl)methyl]-8-[3-(1-hydroxybutyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;dichloromethane;oxolane;propane;bromide
• SMILES: C1CCOC1.CCCC(O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.ClCCl.Cn1c(=O)c2c(nc(Oc3cccc(C=O)c3)n2Cc2cccc(Br)c2)n(C)c1=O.Cn1c(=O)c2c(nc(Oc3cccc(CO)c3)n2Cc2cccc(Br)c2)n(C)c1=O.[Br-].[CH2-]CC.[Mg+2]
• InChI: InChI=1S/C24H25BrN4O4.C21H19BrN4O4.C21H17BrN4O4.C4H8O.C3H7.CH2Cl2.BrH.Mg/c1-4-7-19(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*1-24-18-17(19(28)25(2)21(24)29)26(11-13-5-3-7-15(22)9-13)20(23-18)30-16-8-4-6-14(10-16)12-27;1-2-4-5-3-1;1-3-2;2-1-3;;/h5-6,8-13,19,30H,4,7,14H2,1-3H3;3-10,27H,11-12H2,1-2H3;3-10,12H,11H2,1-2H3;1-4H2;1,3H2,2H3;1H2;1H;/q;;;;-1;;;+2/p-1
• InChIKey: KARJLXZFALCRGE-UHFFFAOYSA-M
• XLogP: 9.32
• TPSA: 279.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1758.34
LogP ≤ 5	9.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

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;3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzaldehyde;7-[(3-bromophenyl)methyl]-8-[3-(1-hydroxybutyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;dichloromethane;oxolane;propane;bromide?

The IUPAC name of magnesium;3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzaldehyde;7-[(3-bromophenyl)methyl]-8-[3-(1-hydroxybutyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;dichloromethane;oxolane;propane;bromide (CID 159844461) is magnesium;3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzaldehyde;7-[(3-bromophenyl)methyl]-8-[3-(1-hydroxybutyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;dichloromethane;oxolane;propane;bromide.

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

The canonical SMILES for magnesium;3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzaldehyde;7-[(3-bromophenyl)methyl]-8-[3-(1-hydroxybutyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;dichloromethane;oxolane;propane;bromide is C1CCOC1.CCCC(O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.ClCCl.Cn1c(=O)c2c(nc(Oc3cccc(C=O)c3)n2Cc2cccc(Br)c2)n(C)c1=O.Cn1c(=O)c2c(nc(Oc3cccc(CO)c3)n2Cc2cccc(Br)c2)n(C)c1=O.[Br-].[CH2-]CC.[Mg+2].

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

The InChIKey is KARJLXZFALCRGE-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H25BrN4O4.C21H19BrN4O4.C21H17BrN4O4.C4H8O.C3H7.CH2Cl2.BrH.Mg/c1-4-7-19(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*1-24-18-17(19(28)25(2)21(24)29)26(11-13-5-3-7-15(22)9-13)20(23-18)30-16-8-4-6-14(10-16)12-27;1-2-4-5-3-1;1-3-2;2-1-3;;/h5-6,8-13,19,30H,4,7,14H2,1-3H3;3-10,27H,11-12H2,1-2H3;3-10,12H,11H2,1-2H3;1-4H2;1,3H2,2H3;1H2;1H;/q;;;;-1;;;+2/p-1.

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

magnesium;3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzaldehyde;7-[(3-bromophenyl)methyl]-8-[3-(1-hydroxybutyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;dichloromethane;oxolane;propane;bromide has a molecular weight of 1758.34 g/mol, XLogP of 9.32, 17 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzaldehyde;7-[(3-bromophenyl)methyl]-8-[3-(1-hydroxybutyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;dichloromethane;oxolane;propane;bromide is sourced from PubChem (CID 159844461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).