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

C42H53Br2ClMgN8O7 — CID 160938914

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

magnesium;7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurine-8-carbaldehyde;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;butane;oxolane;chloride (PubChem CID 160938914) has the molecular formula C42H53Br2ClMgN8O7 and a molecular weight of 1001.50 g/mol. Its IUPAC name is magnesium;7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurine-8-carbaldehyde;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;butane;oxolane;chloride.

Molecular Properties

• Compound Name: magnesium;7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurine-8-carbaldehyde;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;butane;oxolane;chloride
• PubChem CID: 160938914
• Molecular Formula: C42H53Br2ClMgN8O7
• Molecular Weight: 1001.50 g/mol
• Exact Mass: 998.19
• IUPAC Name: magnesium;7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurine-8-carbaldehyde;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;butane;oxolane;chloride
• SMILES: C1CCOC1.CCCCC(O)c1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.Cn1c(=O)c2c(nc(C=O)n2Cc2cccc(Br)c2)n(C)c1=O.[CH2-]CCC.[Cl-].[Mg+2]
• InChI: InChI=1S/C19H23BrN4O3.C15H13BrN4O3.C4H8O.C4H9.ClH.Mg/c1-4-5-9-14(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;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;;/h6-8,10,14,25H,4-5,9,11H2,1-3H3;3-6,8H,7H2,1-2H3;1-4H2;1,3-4H2,2H3;1H;/q;;;-1;;+2/p-1
• InChIKey: ITGNFPANLXYTJG-UHFFFAOYSA-M
• XLogP: 2.57
• TPSA: 170.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1001.50
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;butane;oxolane;chloride?

The IUPAC name of magnesium;7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurine-8-carbaldehyde;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;butane;oxolane;chloride (CID 160938914) is magnesium;7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurine-8-carbaldehyde;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;butane;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]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;butane;oxolane;chloride?

The canonical SMILES for magnesium;7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurine-8-carbaldehyde;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;butane;oxolane;chloride is C1CCOC1.CCCCC(O)c1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.Cn1c(=O)c2c(nc(C=O)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]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;butane;oxolane;chloride?

The InChIKey is ITGNFPANLXYTJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H23BrN4O3.C15H13BrN4O3.C4H8O.C4H9.ClH.Mg/c1-4-5-9-14(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;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;;/h6-8,10,14,25H,4-5,9,11H2,1-3H3;3-6,8H,7H2,1-2H3;1-4H2;1,3-4H2,2H3;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]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;butane;oxolane;chloride?

magnesium;7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurine-8-carbaldehyde;7-[(3-bromophenyl)methyl]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;butane;oxolane;chloride has a molecular weight of 1001.50 g/mol, XLogP of 2.57, 10 rotatable bonds, 1 hydrogen bond donors, and 15 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]-8-(1-hydroxypentyl)-1,3-dimethylpurine-2,6-dione;butane;oxolane;chloride is sourced from PubChem (CID 160938914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).