ethyl 2-methyl-2-(7H-purin-6-ylsulfanyl)propanoate

C11H14N4O2S — CID 756720

IUPACethyl 2-methyl-2-(7H-purin-6-ylsulfanyl)propanoate
SMILESCCOC(=O)C(C)(C)Sc1ncnc2nc[nH]c12
InChIInChI=1S/C11H14N4O2S/c1-4-17-10(16)11(2,3)18-9-7-8(13-5-12-7)14-6-15-9/h5-6H,4H2,1-3H3,(H,12,13,14,15)
InChIKeyJZIXTNMMGLRVMP-UHFFFAOYSA-N
MW266.33 g/mol
LogP1.79
Rot. Bonds4

About ethyl 2-methyl-2-(7H-purin-6-ylsulfanyl)propanoate

ethyl 2-methyl-2-(7H-purin-6-ylsulfanyl)propanoate (PubChem CID 756720) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is ethyl 2-methyl-2-(7H-purin-6-ylsulfanyl)propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(7H-purin-6-ylsulfanyl)propanoate
PubChem CID756720
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Nameethyl 2-methyl-2-(7H-purin-6-ylsulfanyl)propanoate
SMILESCCOC(=O)C(C)(C)Sc1ncnc2nc[nH]c12
InChIInChI=1S/C11H14N4O2S/c1-4-17-10(16)11(2,3)18-9-7-8(13-5-12-7)14-6-15-9/h5-6H,4H2,1-3H3,(H,12,13,14,15)
InChIKeyJZIXTNMMGLRVMP-UHFFFAOYSA-N
XLogP1.79
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-amino-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoate
CID 55053300
diethyl 2-(7H-purin-6-ylsulfanyl)propanedioate
CID 134066807
6-(2-methylbutan-2-ylsulfanyl)-7H-purine
CID 3457706
methyl 2-amino-2-methyl-4-(7H-purin-6-ylsulfanyl)pentanoate
CID 64703508
ethyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate
CID 3938430
methyl 2-methyl-2-(methylamino)-4-(7H-purin-6-ylsulfanyl)butanoate
CID 62254340
diethyl (3Z)-2,2-difluoro-3-(7H-purin-6-ylmethylidene)butanedioate
CID 54610925
1-(7H-purin-6-ylsulfanyl)pentan-2-one
CID 62255400
2-amino-2-methyl-6-(7H-purin-6-ylsulfanyl)hexanamide
CID 62254165
diethyl (2S)-2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]butanedioate
CID 101132373
2-methyl-4-(7H-purin-6-ylsulfanyl)butan-2-ol
CID 79359571
dodecyl 2-(7H-purin-6-ylsulfanyl)acetate
CID 71296379

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(7H-purin-6-ylsulfanyl)propanoate?
The IUPAC name of ethyl 2-methyl-2-(7H-purin-6-ylsulfanyl)propanoate (CID 756720) is ethyl 2-methyl-2-(7H-purin-6-ylsulfanyl)propanoate.
What is the SMILES notation for ethyl 2-methyl-2-(7H-purin-6-ylsulfanyl)propanoate?
The canonical SMILES for ethyl 2-methyl-2-(7H-purin-6-ylsulfanyl)propanoate is CCOC(=O)C(C)(C)Sc1ncnc2nc[nH]c12.
What is the InChIKey of ethyl 2-methyl-2-(7H-purin-6-ylsulfanyl)propanoate?
The InChIKey is JZIXTNMMGLRVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2S/c1-4-17-10(16)11(2,3)18-9-7-8(13-5-12-7)14-6-15-9/h5-6H,4H2,1-3H3,(H,12,13,14,15).
What are the key properties of ethyl 2-methyl-2-(7H-purin-6-ylsulfanyl)propanoate?
ethyl 2-methyl-2-(7H-purin-6-ylsulfanyl)propanoate has a molecular weight of 266.33 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(7H-purin-6-ylsulfanyl)propanoate is sourced from PubChem (CID 756720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).