ethyl 2-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methylsulfanyl]acetate

C11H14N4O4S — CID 43840163

IUPACethyl 2-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1nc2c([nH]1)c(=O)[nH]c(=O)n2C
InChIInChI=1S/C11H14N4O4S/c1-3-19-7(16)5-20-4-6-12-8-9(13-6)15(2)11(18)14-10(8)17/h3-5H2,1-2H3,(H,12,13)(H,14,17,18)
InChIKeyJUTUCUUBLPOQGU-UHFFFAOYSA-N
MW298.32 g/mol
LogP-0.25
Rot. Bonds5

About ethyl 2-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methylsulfanyl]acetate

ethyl 2-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methylsulfanyl]acetate (PubChem CID 43840163) has the molecular formula C11H14N4O4S and a molecular weight of 298.32 g/mol. Its IUPAC name is ethyl 2-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methylsulfanyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methylsulfanyl]acetate
PubChem CID43840163
Molecular FormulaC11H14N4O4S
Molecular Weight298.32 g/mol
Exact Mass298.07
IUPAC Nameethyl 2-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methylsulfanyl]acetate
SMILESCCOC(=O)CSCc1nc2c([nH]1)c(=O)[nH]c(=O)n2C
InChIInChI=1S/C11H14N4O4S/c1-3-19-7(16)5-20-4-6-12-8-9(13-6)15(2)11(18)14-10(8)17/h3-5H2,1-2H3,(H,12,13)(H,14,17,18)
InChIKeyJUTUCUUBLPOQGU-UHFFFAOYSA-N
XLogP-0.25
TPSA109.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methylsulfanyl]acetate with MolForge

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Related Compounds

8-butyl-3-methyl-7H-purine-2,6-dione
CID 112568989
3-methyl-8-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione
CID 112569071
ethyl 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetate
CID 741843
ethyl 2-[2-(3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]oxyacetate
CID 3456819
tert-butyl N-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methyl]carbamate
CID 129269697
ethyl 2-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)sulfanylacetate
CID 3097617
ethyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3120051
ethyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
CID 3123499
ethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)acetate
CID 47117793
ethyl 2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)methylsulfanyl]acetate
CID 56806582
3-methyl-8-[(3-methyl-2,6-dioxo-7H-purin-8-yl)sulfanyl]-7H-purine-2,6-dione
CID 3103863
N-(3-amino-4-methylpentyl)-N-methyl-3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanamide
CID 119659215

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methylsulfanyl]acetate?
The IUPAC name of ethyl 2-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methylsulfanyl]acetate (CID 43840163) is ethyl 2-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methylsulfanyl]acetate.
What is the SMILES notation for ethyl 2-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methylsulfanyl]acetate?
The canonical SMILES for ethyl 2-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methylsulfanyl]acetate is CCOC(=O)CSCc1nc2c([nH]1)c(=O)[nH]c(=O)n2C.
What is the InChIKey of ethyl 2-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methylsulfanyl]acetate?
The InChIKey is JUTUCUUBLPOQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4S/c1-3-19-7(16)5-20-4-6-12-8-9(13-6)15(2)11(18)14-10(8)17/h3-5H2,1-2H3,(H,12,13)(H,14,17,18).
What are the key properties of ethyl 2-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methylsulfanyl]acetate?
ethyl 2-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methylsulfanyl]acetate has a molecular weight of 298.32 g/mol, XLogP of -0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-methyl-2,6-dioxo-7H-purin-8-yl)methylsulfanyl]acetate is sourced from PubChem (CID 43840163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).