methyl 2-(7H-purin-2-ylsulfanyl)acetate

C8H8N4O2S — CID 67767931

IUPACmethyl 2-(7H-purin-2-ylsulfanyl)acetate
SMILESCOC(=O)CSc1ncc2[nH]cnc2n1
InChIInChI=1S/C8H8N4O2S/c1-14-6(13)3-15-8-9-2-5-7(12-8)11-4-10-5/h2,4H,3H2,1H3,(H,9,10,11,12)
InChIKeyRJFDXLBWIAMCJE-UHFFFAOYSA-N
MW224.25 g/mol
LogP0.62
Rot. Bonds3

About methyl 2-(7H-purin-2-ylsulfanyl)acetate

methyl 2-(7H-purin-2-ylsulfanyl)acetate (PubChem CID 67767931) has the molecular formula C8H8N4O2S and a molecular weight of 224.25 g/mol. Its IUPAC name is methyl 2-(7H-purin-2-ylsulfanyl)acetate.

Molecular Properties

Compound Namemethyl 2-(7H-purin-2-ylsulfanyl)acetate
PubChem CID67767931
Molecular FormulaC8H8N4O2S
Molecular Weight224.25 g/mol
Exact Mass224.04
IUPAC Namemethyl 2-(7H-purin-2-ylsulfanyl)acetate
SMILESCOC(=O)CSc1ncc2[nH]cnc2n1
InChIInChI=1S/C8H8N4O2S/c1-14-6(13)3-15-8-9-2-5-7(12-8)11-4-10-5/h2,4H,3H2,1H3,(H,9,10,11,12)
InChIKeyRJFDXLBWIAMCJE-UHFFFAOYSA-N
XLogP0.62
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-(4,5-dimethoxypyrimidin-2-yl)sulfanylacetate
CID 1476335
methyl 2-[(9-benzyl-8-oxo-7H-purin-2-yl)sulfanyl]acetate
CID 67263722
methyl 2-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)sulfanyl]acetate
CID 114791103
2-(3-methoxyphenyl)sulfanyl-7H-purine
CID 140979991
methyl 2-(5-fluoro-4-pyridin-2-ylpyrimidin-2-yl)sulfanylacetate
CID 58905021
methyl 2-[[4-(methylamino)-6-propoxy-1,3,5-triazin-2-yl]sulfanyl]acetate
CID 80886259
7H-purine-2-carboxylic acid;hydrochloride
CID 162322232
methyl 2-[(5-amino-1,3-thiazol-2-yl)sulfanyl]acetate
CID 102770260
2-[(6-amino-7H-purin-2-yl)sulfanyl]acetic acid
CID 5200989
methyl 2-(4-amino-6-methylpyrimidin-2-yl)sulfanylacetate
CID 37192190
methyl 2-[[1-[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 32802389
methyl 2-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylacetate
CID 3804988

Frequently Asked Questions

What is the IUPAC name of methyl 2-(7H-purin-2-ylsulfanyl)acetate?
The IUPAC name of methyl 2-(7H-purin-2-ylsulfanyl)acetate (CID 67767931) is methyl 2-(7H-purin-2-ylsulfanyl)acetate.
What is the SMILES notation for methyl 2-(7H-purin-2-ylsulfanyl)acetate?
The canonical SMILES for methyl 2-(7H-purin-2-ylsulfanyl)acetate is COC(=O)CSc1ncc2[nH]cnc2n1.
What is the InChIKey of methyl 2-(7H-purin-2-ylsulfanyl)acetate?
The InChIKey is RJFDXLBWIAMCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N4O2S/c1-14-6(13)3-15-8-9-2-5-7(12-8)11-4-10-5/h2,4H,3H2,1H3,(H,9,10,11,12).
What are the key properties of methyl 2-(7H-purin-2-ylsulfanyl)acetate?
methyl 2-(7H-purin-2-ylsulfanyl)acetate has a molecular weight of 224.25 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7H-purin-2-ylsulfanyl)acetate is sourced from PubChem (CID 67767931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).