1-benzyl-3,7-dimethylpurine-2,6-dione;chloro hypochlorite;selane

C14H16Cl2N4O3Se — CID 174537042

IUPAC1-benzyl-3,7-dimethylpurine-2,6-dione;chloro hypochlorite;selane
SMILESClOCl.Cn1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2C.[SeH2]
InChIInChI=1S/C14H14N4O2.Cl2O.H2Se/c1-16-9-15-12-11(16)13(19)18(14(20)17(12)2)8-10-6-4-3-5-7-10;1-3-2;/h3-7,9H,8H2,1-2H3;;1H2
InChIKeyAJOYFGRIFFAFKL-UHFFFAOYSA-N
MW438.17 g/mol
LogP0.88
Rot. Bonds2

About 1-benzyl-3,7-dimethylpurine-2,6-dione;chloro hypochlorite;selane

1-benzyl-3,7-dimethylpurine-2,6-dione;chloro hypochlorite;selane (PubChem CID 174537042) has the molecular formula C14H16Cl2N4O3Se and a molecular weight of 438.17 g/mol. Its IUPAC name is 1-benzyl-3,7-dimethylpurine-2,6-dione;chloro hypochlorite;selane.

Molecular Properties

Compound Name1-benzyl-3,7-dimethylpurine-2,6-dione;chloro hypochlorite;selane
PubChem CID174537042
Molecular FormulaC14H16Cl2N4O3Se
Molecular Weight438.17 g/mol
Exact Mass437.98
IUPAC Name1-benzyl-3,7-dimethylpurine-2,6-dione;chloro hypochlorite;selane
SMILESClOCl.Cn1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2C.[SeH2]
InChIInChI=1S/C14H14N4O2.Cl2O.H2Se/c1-16-9-15-12-11(16)13(19)18(14(20)17(12)2)8-10-6-4-3-5-7-10;1-3-2;/h3-7,9H,8H2,1-2H3;;1H2
InChIKeyAJOYFGRIFFAFKL-UHFFFAOYSA-N
XLogP0.88
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.17
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

9-benzyl-1,7-dimethylpurine-6,8-dione
CID 163811964
1-[2-(benzylamino)ethyl]-3,7-dimethylpurine-2,6-dione
CID 154174612
1-[3-(benzylamino)propyl]-3,7-dimethylpurine-2,6-dione
CID 54209939
(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl-(2-phenylethyl)azanium chloride
CID 110174096
1-benzyl-3,7-dimethyl-8-propan-2-yloxypurine-2,6-dione
CID 91901149
methyl 2-chloro-5-[(3,7-dimethyl-2,6-dioxopurin-1-yl)methyl]benzoate
CID 129249436
8-amino-1,7-dibenzyl-3-methylpurine-2,6-dione
CID 1097773
1-(2-fluoroethyl)-3,7-dimethylpurine-2,6-dione
CID 141171430
1-benzyl-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 153298149
3,7-dimethyl-1-[2-[[(1S)-1-phenylethyl]amino]ethyl]purine-2,6-dione
CID 672194
1-[(4-chloro-2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 625547
3,7-dimethyl-1-(2H-tetrazol-5-ylmethyl)purine-2,6-dione
CID 51058619

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3,7-dimethylpurine-2,6-dione;chloro hypochlorite;selane?
The IUPAC name of 1-benzyl-3,7-dimethylpurine-2,6-dione;chloro hypochlorite;selane (CID 174537042) is 1-benzyl-3,7-dimethylpurine-2,6-dione;chloro hypochlorite;selane.
What is the SMILES notation for 1-benzyl-3,7-dimethylpurine-2,6-dione;chloro hypochlorite;selane?
The canonical SMILES for 1-benzyl-3,7-dimethylpurine-2,6-dione;chloro hypochlorite;selane is ClOCl.Cn1cnc2c1c(=O)n(Cc1ccccc1)c(=O)n2C.[SeH2].
What is the InChIKey of 1-benzyl-3,7-dimethylpurine-2,6-dione;chloro hypochlorite;selane?
The InChIKey is AJOYFGRIFFAFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2.Cl2O.H2Se/c1-16-9-15-12-11(16)13(19)18(14(20)17(12)2)8-10-6-4-3-5-7-10;1-3-2;/h3-7,9H,8H2,1-2H3;;1H2.
What are the key properties of 1-benzyl-3,7-dimethylpurine-2,6-dione;chloro hypochlorite;selane?
1-benzyl-3,7-dimethylpurine-2,6-dione;chloro hypochlorite;selane has a molecular weight of 438.17 g/mol, XLogP of 0.88, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3,7-dimethylpurine-2,6-dione;chloro hypochlorite;selane is sourced from PubChem (CID 174537042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).