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

C11H16N4O4S — CID 74526082

IUPACmethyl 2-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate
SMILESCCN1C(SCC(=O)OC)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C11H16N4O4S/c1-4-15-7-8(14(2)10(18)13-9(7)17)12-11(15)20-5-6(16)19-3/h7-8H,4-5H2,1-3H3,(H,13,17,18)
InChIKeyKJVQOEJAQCCEGJ-UHFFFAOYSA-N
MW300.34 g/mol
LogP-0.54
Rot. Bonds3

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

methyl 2-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate (PubChem CID 74526082) has the molecular formula C11H16N4O4S and a molecular weight of 300.34 g/mol. Its IUPAC name is methyl 2-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate
PubChem CID74526082
Molecular FormulaC11H16N4O4S
Molecular Weight300.34 g/mol
Exact Mass300.09
IUPAC Namemethyl 2-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate
SMILESCCN1C(SCC(=O)OC)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C11H16N4O4S/c1-4-15-7-8(14(2)10(18)13-9(7)17)12-11(15)20-5-6(16)19-3/h7-8H,4-5H2,1-3H3,(H,13,17,18)
InChIKeyKJVQOEJAQCCEGJ-UHFFFAOYSA-N
XLogP-0.54
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 5-0.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

3,7-Dimethyl-8-methylsulfanyl-4,5-dihydropurine-2,6-dione
CID 45023590
Methyl 2-[8-(dimethylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetate
CID 45053491
2-[(7-Ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetic acid
CID 73257439
8-(2-Hydroxyethylsulfanyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 73282318
Methyl 2-[[3-methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
CID 73328928
3-Methyl-7-(2-methylpropyl)-8-(3-oxobutan-2-ylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 73329126
3-Methyl-7-(2-methylpropyl)-8-(2-oxopropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 73453235
2-[[3-Methyl-7-(2-methylpropyl)-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetamide
CID 73453236
3-[(7-Hexyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]propanoic acid
CID 74476847
propyl 2-[(7-ethyl-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate
CID 74526081
Methyl 3-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]propanoate
CID 74526088
Methyl 2-[(3-methyl-2,6-dioxo-7-propan-2-yl-4,5-dihydropurin-8-yl)sulfanyl]acetate
CID 74526089

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate?
The IUPAC name of methyl 2-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate (CID 74526082) is methyl 2-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate.
What is the SMILES notation for methyl 2-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate?
The canonical SMILES for methyl 2-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate is CCN1C(SCC(=O)OC)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of methyl 2-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate?
The InChIKey is KJVQOEJAQCCEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4S/c1-4-15-7-8(14(2)10(18)13-9(7)17)12-11(15)20-5-6(16)19-3/h7-8H,4-5H2,1-3H3,(H,13,17,18).
What are the key properties of methyl 2-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate?
methyl 2-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate has a molecular weight of 300.34 g/mol, XLogP of -0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate is sourced from PubChem (CID 74526082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).