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

C44H43Br2N8NaO8 — CID 158474863

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
SMILESCCOCc1cccc(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.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;;/h5-12H,4,13-14H2,1-3H3;3-10,27H,11-12H2,1-2H3;;/q;;+1;-1
InChIKeyJHMRBTWGGIFTGP-UHFFFAOYSA-N
MW994.67 g/mol
LogP3.22
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

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 (PubChem CID 158474863) has the molecular formula C44H43Br2N8NaO8 and a molecular weight of 994.67 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.

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
PubChem CID158474863
Molecular FormulaC44H43Br2N8NaO8
Molecular Weight994.67 g/mol
Exact Mass992.15
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
SMILESCCOCc1cccc(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.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;;/h5-12H,4,13-14H2,1-3H3;3-10,27H,11-12H2,1-2H3;;/q;;+1;-1
InChIKeyJHMRBTWGGIFTGP-UHFFFAOYSA-N
XLogP3.22
TPSA171.56 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.67
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

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 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

1-(4-bromobenzyl)-8-(4-methoxyphenoxy)-3,7-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3828451
7-[(2-Bromophenyl)methyl]-8-(4-methoxyphenoxy)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 1276974
7-(4-bromobenzyl)-8-(4-methoxyphenoxy)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3705971
7-(3-bromobenzyl)-8-(4-methoxyphenoxy)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 5196910
7-(3-bromobenzyl)-1,3-dimethyl-8-(3-(trifluoromethyl)phenoxy)-1H-purine-2,6(3H,7H)-dione
CID 90403685
8-Bromo-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione;3-methylphenol
CID 157536272
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-Benzyl-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione
CID 90403019
Ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]oxybenzoate
CID 90403523
7-(3-bromobenzyl)-8-(3-butylphenoxy)-1,3-dimethyl-1H-purine-2,6(3H,7H)-dione
CID 90403592
7-Benzyl-8-(3-ethylphenoxy)-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione
CID 90403648

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?
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 (CID 158474863) 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.
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?
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 is 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?
The InChIKey is JHMRBTWGGIFTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN4O4.C21H19BrN4O4.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;;/h5-12H,4,13-14H2,1-3H3;3-10,27H,11-12H2,1-2H3;;/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?
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 has a molecular weight of 994.67 g/mol, XLogP of 3.22, 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 is sourced from PubChem (CID 158474863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).