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

C44H42Br2Cl2N8O8 — CID 160664670

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

3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzaldehyde;7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;dichloromethane;methane (PubChem CID 160664670) has the molecular formula C44H42Br2Cl2N8O8 and a molecular weight of 1041.58 g/mol. Its IUPAC name is 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzaldehyde;7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;dichloromethane;methane.

Molecular Properties

• Compound Name: 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzaldehyde;7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;dichloromethane;methane
• PubChem CID: 160664670
• Molecular Formula: C44H42Br2Cl2N8O8
• Molecular Weight: 1041.58 g/mol
• Exact Mass: 1038.09
• IUPAC Name: 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzaldehyde;7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;dichloromethane;methane
• SMILES: C.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
• InChI: InChI=1S/C21H19BrN4O4.C21H17BrN4O4.CH2Cl2.CH4/c2*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;2-1-3;/h3-10,27H,11-12H2,1-2H3;3-10,12H,11H2,1-2H3;1H2;1H4
• InChIKey: RMDBSURRNJAXQI-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 179.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1041.58
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzaldehyde;7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;dichloromethane;methane?

The IUPAC name of 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzaldehyde;7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;dichloromethane;methane (CID 160664670) is 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzaldehyde;7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;dichloromethane;methane.

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

The canonical SMILES for 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzaldehyde;7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;dichloromethane;methane is C.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.

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

The InChIKey is RMDBSURRNJAXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O4.C21H17BrN4O4.CH2Cl2.CH4/c2*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;2-1-3;/h3-10,27H,11-12H2,1-2H3;3-10,12H,11H2,1-2H3;1H2;1H4.

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

3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzaldehyde;7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;dichloromethane;methane has a molecular weight of 1041.58 g/mol, XLogP of 7.44, 10 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzaldehyde;7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;dichloromethane;methane is sourced from PubChem (CID 160664670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).