Sodium;7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;hydride;iodoethane

C₄₆H₄₈Br₂IN₈NaO₈ — CID 159923275

About Sodium;7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;hydride;iodoethane

Sodium;7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;hydride;iodoethane (PubChem CID 159923275) has the molecular formula C₄₆H₄₈Br₂IN₈NaO₈ and a molecular weight of 1150.64 g/mol. Its IUPAC name is sodium;7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;hydride;iodoethane.

Molecular Properties

• Compound Name: Sodium;7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;hydride;iodoethane
• PubChem CID: 159923275
• Molecular Formula: C₄₆H₄₈Br₂IN₈NaO₈
• Molecular Weight: 1150.64 g/mol
• Exact Mass: 1148.09
• IUPAC Name: sodium;7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;hydride;iodoethane
• SMILES: CCI.CCOCc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.Cn1c(=O)c2c(nc(Oc3cccc(CO)c3)n2Cc2cccc(Br)c2)n(C)c1=O.[H-].[Na+]
• InChI: InChI=1S/C23H23BrN4O4.C21H19BrN4O4.C2H5I.Na.H/c1-4-31-14-16-8-6-10-18(12-16)32-22-25-20-19(21(29)27(3)23(30)26(20)2)28(22)13-15-7-5-9-17(24)11-15;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;1-2-3;;/h5-12H,4,13-14H2,1-3H3;3-10,27H,11-12H2,1-2H3;2H2,1H3;;/q;;;+1;-1
• InChIKey: QQLHTSYLEXQAJO-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 171.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1150.64
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Sodium;7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;hydride;iodoethane?

The IUPAC name of Sodium;7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;hydride;iodoethane (CID 159923275) is sodium;7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;hydride;iodoethane.

What is the SMILES notation for Sodium;7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;hydride;iodoethane?

The canonical SMILES for Sodium;7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;hydride;iodoethane is CCI.CCOCc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.Cn1c(=O)c2c(nc(Oc3cccc(CO)c3)n2Cc2cccc(Br)c2)n(C)c1=O.[H-].[Na+].

What is the InChIKey of Sodium;7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;hydride;iodoethane?

The InChIKey is QQLHTSYLEXQAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O4.C21H19BrN4O4.C2H5I.Na.H/c1-4-31-14-16-8-6-10-18(12-16)32-22-25-20-19(21(29)27(3)23(30)26(20)2)28(22)13-15-7-5-9-17(24)11-15;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;1-2-3;;/h5-12H,4,13-14H2,1-3H3;3-10,27H,11-12H2,1-2H3;2H2,1H3;;/q;;;+1;-1.

What are the key properties of Sodium;7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;hydride;iodoethane?

Sodium;7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;hydride;iodoethane has a molecular weight of 1150.64 g/mol, XLogP of 4.66, 12 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for Sodium;7-[(3-bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;hydride;iodoethane is sourced from PubChem (CID 159923275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159923275 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.