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

IUPACsodium;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
SMILESCCI.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+]
InChIInChI=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
InChIKeyQQLHTSYLEXQAJO-UHFFFAOYSA-N
MW1150.64 g/mol
LogP4.66
Rot. Bonds12

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 Namesodium;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 CID159923275
Molecular FormulaC46H48Br2IN8NaO8
Molecular Weight1150.64 g/mol
Exact Mass1148.09
IUPAC Namesodium;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
SMILESCCI.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+]
InChIInChI=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
InChIKeyQQLHTSYLEXQAJO-UHFFFAOYSA-N
XLogP4.66
TPSA171.56 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001150.64
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(3-bromobenzyl)-8-(4-methoxyphenoxy)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 5196910
8-(4-bromophenoxy)-7-(3-methoxybenzyl)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 3749985
7-(3-bromobenzyl)-1,3-dimethyl-8-(m-tolyloxy)-1H-purine-2,6(3H,7H)-dione
CID 4553171
7-(3-bromobenzyl)-8-(3-butylphenoxy)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 90403592
7-[(3-Bromophenyl)methyl]-8-[3-(ethoxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione
CID 90403756
7-[(3-Bromophenyl)methyl]-8-[3-(hydroxymethyl)phenoxy]-1,3-dimethylpurine-2,6-dione
CID 90403784
(3-bromobenzyl)-8-(3-(1-hydroxybutyl)phenoxy)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 90403899
7-[(3-Bromophenyl)methyl]-1,3-dimethyl-8-(3-propylphenoxy)purine-2,6-dione
CID 90403942
7-[(3-Bromophenyl)methyl]-1,3-dimethyl-8-(3-pentan-2-ylphenoxy)purine-2,6-dione
CID 121354553
7-[(3-Bromophenyl)methyl]-1,3-dimethyl-8-(3-prop-1-en-2-ylphenoxy)purine-2,6-dione
CID 144719861
7-[(3-Bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[3-(1-hydroxybutyl)phenoxy]-1,3-dimethylpurine-2,6-dione;dichloromethane
CID 157495354
8-Bromo-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione;4-bromophenol;8-(4-bromophenoxy)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 157638880

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).