ethyl 2-[2-(3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]oxyacetate

C13H16N4O6S — CID 3456819

IUPACethyl 2-[2-(3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]oxyacetate
SMILESCCOC(=O)COC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C
InChIInChI=1S/C13H16N4O6S/c1-4-22-7(18)5-23-8(19)6-24-13-14-10-9(16(13)2)11(20)15-12(21)17(10)3/h4-6H2,1-3H3,(H,15,20,21)
InChIKeyYAPKSKUUASFNGL-UHFFFAOYSA-N
MW356.36 g/mol
LogP-0.84
Rot. Bonds6

About ethyl 2-[2-(3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]oxyacetate

ethyl 2-[2-(3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]oxyacetate (PubChem CID 3456819) has the molecular formula C13H16N4O6S and a molecular weight of 356.36 g/mol. Its IUPAC name is ethyl 2-[2-(3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[2-(3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]oxyacetate
PubChem CID3456819
Molecular FormulaC13H16N4O6S
Molecular Weight356.36 g/mol
Exact Mass356.08
IUPAC Nameethyl 2-[2-(3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]oxyacetate
SMILESCCOC(=O)COC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C
InChIInChI=1S/C13H16N4O6S/c1-4-22-7(18)5-23-8(19)6-24-13-14-10-9(16(13)2)11(20)15-12(21)17(10)3/h4-6H2,1-3H3,(H,15,20,21)
InChIKeyYAPKSKUUASFNGL-UHFFFAOYSA-N
XLogP-0.84
TPSA125.28 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]oxyacetate?
The IUPAC name of ethyl 2-[2-(3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]oxyacetate (CID 3456819) is ethyl 2-[2-(3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]oxyacetate.
What is the SMILES notation for ethyl 2-[2-(3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]oxyacetate?
The canonical SMILES for ethyl 2-[2-(3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]oxyacetate is CCOC(=O)COC(=O)CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C.
What is the InChIKey of ethyl 2-[2-(3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]oxyacetate?
The InChIKey is YAPKSKUUASFNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O6S/c1-4-22-7(18)5-23-8(19)6-24-13-14-10-9(16(13)2)11(20)15-12(21)17(10)3/h4-6H2,1-3H3,(H,15,20,21).
What are the key properties of ethyl 2-[2-(3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]oxyacetate?
ethyl 2-[2-(3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]oxyacetate has a molecular weight of 356.36 g/mol, XLogP of -0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]oxyacetate is sourced from PubChem (CID 3456819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).