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

C11H14N4O4S — CID 27370828

IUPACmethyl 2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate
SMILESCCn1c(SCC(=O)OC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C11H14N4O4S/c1-4-15-7-8(14(2)10(18)13-9(7)17)12-11(15)20-5-6(16)19-3/h4-5H2,1-3H3,(H,13,17,18)
InChIKeyOSXSDWBOBOTEMV-UHFFFAOYSA-N
MW298.32 g/mol
LogP-0.29
Rot. Bonds4

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

methyl 2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate (PubChem CID 27370828) has the molecular formula C11H14N4O4S and a molecular weight of 298.32 g/mol. Its IUPAC name is methyl 2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate
PubChem CID27370828
Molecular FormulaC11H14N4O4S
Molecular Weight298.32 g/mol
Exact Mass298.07
IUPAC Namemethyl 2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate
SMILESCCn1c(SCC(=O)OC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C11H14N4O4S/c1-4-15-7-8(14(2)10(18)13-9(7)17)12-11(15)20-5-6(16)19-3/h4-5H2,1-3H3,(H,13,17,18)
InChIKeyOSXSDWBOBOTEMV-UHFFFAOYSA-N
XLogP-0.29
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-(7-ethyl-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-[7-(2-methoxyethyl)-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
CID 3123499
ethyl 2-(3-methyl-2,6-dioxo-7-pentylpurin-8-yl)sulfanylacetate
CID 3097617
7-ethyl-3-methyl-8-(3-methylbutylsulfanyl)purine-2,6-dione
CID 677446
ethyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3120051
7-ethyl-3-methyl-8-propan-2-ylsulfanylpurine-2,6-dione
CID 677004
cyclohexanamine;2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid
CID 131665677
2-(7-butyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid
CID 4314624
8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione
CID 678087
2-(7-decyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 2857487
ethyl 2-[2-(3,7-dimethyl-2,6-dioxopurin-8-yl)sulfanylacetyl]oxyacetate
CID 3456819
ethyl 3-(3-methyl-2,6-dioxo-7-propylpurin-8-yl)sulfanylpropanoate
CID 630967

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate?
The IUPAC name of methyl 2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate (CID 27370828) is methyl 2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate is CCn1c(SCC(=O)OC)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of methyl 2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate?
The InChIKey is OSXSDWBOBOTEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4S/c1-4-15-7-8(14(2)10(18)13-9(7)17)12-11(15)20-5-6(16)19-3/h4-5H2,1-3H3,(H,13,17,18).
What are the key properties of methyl 2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate?
methyl 2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate has a molecular weight of 298.32 g/mol, XLogP of -0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-ethyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate is sourced from PubChem (CID 27370828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).