ethyl 2-amino-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoate

C11H15N5O2S — CID 55053300

IUPACethyl 2-amino-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoate
SMILESCCOC(=O)C(C)(N)CSc1ncnc2nc[nH]c12
InChIInChI=1S/C11H15N5O2S/c1-3-18-10(17)11(2,12)4-19-9-7-8(14-5-13-7)15-6-16-9/h5-6H,3-4,12H2,1-2H3,(H,13,14,15,16)
InChIKeyYOLQBCVCUDYBEN-UHFFFAOYSA-N
MW281.34 g/mol
LogP0.73
Rot. Bonds5

About ethyl 2-amino-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoate

ethyl 2-amino-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoate (PubChem CID 55053300) has the molecular formula C11H15N5O2S and a molecular weight of 281.34 g/mol. Its IUPAC name is ethyl 2-amino-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoate.

Molecular Properties

Compound Nameethyl 2-amino-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoate
PubChem CID55053300
Molecular FormulaC11H15N5O2S
Molecular Weight281.34 g/mol
Exact Mass281.09
IUPAC Nameethyl 2-amino-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoate
SMILESCCOC(=O)C(C)(N)CSc1ncnc2nc[nH]c12
InChIInChI=1S/C11H15N5O2S/c1-3-18-10(17)11(2,12)4-19-9-7-8(14-5-13-7)15-6-16-9/h5-6H,3-4,12H2,1-2H3,(H,13,14,15,16)
InChIKeyYOLQBCVCUDYBEN-UHFFFAOYSA-N
XLogP0.73
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.34
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-methyl-2-(7H-purin-6-ylsulfanyl)propanoate
CID 756720
diethyl 2-(7H-purin-6-ylsulfanyl)propanedioate
CID 134066807
2-amino-2-methyl-6-(7H-purin-6-ylsulfanyl)hexanamide
CID 62254165
methyl 2-amino-2-methyl-4-(7H-purin-6-ylsulfanyl)pentanoate
CID 64703508
1-(7H-purin-6-ylsulfanyl)pentan-2-one
CID 62255400
2-(cyclopropylamino)-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoic acid
CID 62255768
methyl 2-methyl-2-(methylamino)-4-(7H-purin-6-ylsulfanyl)butanoate
CID 62254340
2-methyl-4-(7H-purin-6-ylsulfanyl)butan-2-ol
CID 79359571
diethyl (2S)-2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]butanedioate
CID 101132373
dodecyl 2-(7H-purin-6-ylsulfanyl)acetate
CID 71296379
1-(2,5-dimethylthiophen-3-yl)-2-(7H-purin-6-ylsulfanyl)ethanone
CID 62253798
2-cyclopropyl-2-(ethylamino)-3-(7H-purin-6-ylsulfanyl)propanoic acid
CID 63920054

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoate?
The IUPAC name of ethyl 2-amino-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoate (CID 55053300) is ethyl 2-amino-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoate.
What is the SMILES notation for ethyl 2-amino-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoate?
The canonical SMILES for ethyl 2-amino-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoate is CCOC(=O)C(C)(N)CSc1ncnc2nc[nH]c12.
What is the InChIKey of ethyl 2-amino-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoate?
The InChIKey is YOLQBCVCUDYBEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O2S/c1-3-18-10(17)11(2,12)4-19-9-7-8(14-5-13-7)15-6-16-9/h5-6H,3-4,12H2,1-2H3,(H,13,14,15,16).
What are the key properties of ethyl 2-amino-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoate?
ethyl 2-amino-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoate has a molecular weight of 281.34 g/mol, XLogP of 0.73, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoate is sourced from PubChem (CID 55053300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).