benzyl 2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate

C18H22N4O5S — CID 78303869

IUPACbenzyl 2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
SMILESCOCCN1C(SCC(=O)OCc2ccccc2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C18H22N4O5S/c1-21-15-14(16(24)20-17(21)25)22(8-9-26-2)18(19-15)28-11-13(23)27-10-12-6-4-3-5-7-12/h3-7,14-15H,8-11H2,1-2H3,(H,20,24,25)
InChIKeyMYKZVZFVKBNOBT-UHFFFAOYSA-N
MW406.46 g/mol
LogP0.66
Rot. Bonds7

About benzyl 2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate

benzyl 2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate (PubChem CID 78303869) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is benzyl 2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate.

Molecular Properties

Compound Namebenzyl 2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
PubChem CID78303869
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Namebenzyl 2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
SMILESCOCCN1C(SCC(=O)OCc2ccccc2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C18H22N4O5S/c1-21-15-14(16(24)20-17(21)25)22(8-9-26-2)18(19-15)28-11-13(23)27-10-12-6-4-3-5-7-12/h3-7,14-15H,8-11H2,1-2H3,(H,20,24,25)
InChIKeyMYKZVZFVKBNOBT-UHFFFAOYSA-N
XLogP0.66
TPSA100.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl 2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate with MolForge

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Related Compounds

7-(2-methoxyethyl)-3-methyl-8-(naphthalen-1-ylmethylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78375153
3-methyl-7-(2-phenylethyl)-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78303605
8-[(E)-but-2-enyl]sulfanyl-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 167999169
ethyl 2-[[3-methyl-7-(3-methylbutyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
CID 78218241
3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78212935
7-(2-methoxyethyl)-3-methyl-8-(2-piperidin-1-ylethylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78296134
8-(2-methoxyethylsulfanyl)-3-methyl-7-(2-methylprop-2-enyl)-4,5-dihydropurine-2,6-dione
CID 78304634
3-methyl-7-nonyl-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78303578
3-methyl-8-(2-methylprop-2-enylsulfanyl)-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78304342
3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-propyl-4,5-dihydropurine-2,6-dione
CID 78203711
benzyl 2-[5-(hydroxymethyl)-1-(2-methoxyethyl)imidazol-2-yl]sulfanylacetate
CID 42795506
3-methyl-8-(3-phenylpropylsulfanyl)-7-propan-2-yl-4,5-dihydropurine-2,6-dione
CID 78303481

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate?
The IUPAC name of benzyl 2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate (CID 78303869) is benzyl 2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate.
What is the SMILES notation for benzyl 2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate?
The canonical SMILES for benzyl 2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate is COCCN1C(SCC(=O)OCc2ccccc2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of benzyl 2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate?
The InChIKey is MYKZVZFVKBNOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-21-15-14(16(24)20-17(21)25)22(8-9-26-2)18(19-15)28-11-13(23)27-10-12-6-4-3-5-7-12/h3-7,14-15H,8-11H2,1-2H3,(H,20,24,25).
What are the key properties of benzyl 2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate?
benzyl 2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate has a molecular weight of 406.46 g/mol, XLogP of 0.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate is sourced from PubChem (CID 78303869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).