ethyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate

C13H18N4O5S — CID 3123499

IUPACethyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOC
InChIInChI=1S/C13H18N4O5S/c1-4-22-8(18)7-23-13-14-10-9(17(13)5-6-21-3)11(19)15-12(20)16(10)2/h4-7H2,1-3H3,(H,15,19,20)
InChIKeyWCHHACWOHVRPSI-UHFFFAOYSA-N
MW342.38 g/mol
LogP-0.28
Rot. Bonds7

About ethyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate

ethyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate (PubChem CID 3123499) has the molecular formula C13H18N4O5S and a molecular weight of 342.38 g/mol. Its IUPAC name is ethyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
PubChem CID3123499
Molecular FormulaC13H18N4O5S
Molecular Weight342.38 g/mol
Exact Mass342.10
IUPAC Nameethyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOC
InChIInChI=1S/C13H18N4O5S/c1-4-22-8(18)7-23-13-14-10-9(17(13)5-6-21-3)11(19)15-12(20)16(10)2/h4-7H2,1-3H3,(H,15,19,20)
InChIKeyWCHHACWOHVRPSI-UHFFFAOYSA-N
XLogP-0.28
TPSA108.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate with MolForge

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Related Compounds

ethyl 2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylacetate
CID 741843
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-[2-(3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]oxyacetate
CID 3456819
methyl 2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 27370828
ethyl 3-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylpropanoate
CID 630967
7-(2-ethoxyethyl)-8-ethylsulfanyl-3-methylpurine-2,6-dione
CID 650364
2-(7-decyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 2857487
2-(7-butyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid
CID 4314624
ethyl (2R)-2-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylbutanoate
CID 1004882
ethyl 4-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]methyl]piperazine-1-carboxylate
CID 16616161
8-hydrazinyl-7-(2-methoxyethyl)-3-methylpurine-2,6-dione
CID 3123512

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate (CID 3123499) is ethyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate is CCOC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCOC.
What is the InChIKey of ethyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate?
The InChIKey is WCHHACWOHVRPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O5S/c1-4-22-8(18)7-23-13-14-10-9(17(13)5-6-21-3)11(19)15-12(20)16(10)2/h4-7H2,1-3H3,(H,15,19,20).
What are the key properties of ethyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate?
ethyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate has a molecular weight of 342.38 g/mol, XLogP of -0.28, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate is sourced from PubChem (CID 3123499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).