diethyl 2-(7H-purin-6-ylsulfanyl)propanedioate

C12H14N4O4S — CID 134066807

IUPACdiethyl 2-(7H-purin-6-ylsulfanyl)propanedioate
SMILESCCOC(=O)C(Sc1ncnc2nc[nH]c12)C(=O)OCC
InChIInChI=1S/C12H14N4O4S/c1-3-19-11(17)8(12(18)20-4-2)21-10-7-9(14-5-13-7)15-6-16-10/h5-6,8H,3-4H2,1-2H3,(H,13,14,15,16)
InChIKeyGTKMCQDHMHVQGM-UHFFFAOYSA-N
MW310.34 g/mol
LogP0.94
Rot. Bonds6

About diethyl 2-(7H-purin-6-ylsulfanyl)propanedioate

diethyl 2-(7H-purin-6-ylsulfanyl)propanedioate (PubChem CID 134066807) has the molecular formula C12H14N4O4S and a molecular weight of 310.34 g/mol. Its IUPAC name is diethyl 2-(7H-purin-6-ylsulfanyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(7H-purin-6-ylsulfanyl)propanedioate
PubChem CID134066807
Molecular FormulaC12H14N4O4S
Molecular Weight310.34 g/mol
Exact Mass310.07
IUPAC Namediethyl 2-(7H-purin-6-ylsulfanyl)propanedioate
SMILESCCOC(=O)C(Sc1ncnc2nc[nH]c12)C(=O)OCC
InChIInChI=1S/C12H14N4O4S/c1-3-19-11(17)8(12(18)20-4-2)21-10-7-9(14-5-13-7)15-6-16-10/h5-6,8H,3-4H2,1-2H3,(H,13,14,15,16)
InChIKeyGTKMCQDHMHVQGM-UHFFFAOYSA-N
XLogP0.94
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methyl-2-(7H-purin-6-ylsulfanyl)propanoate
CID 756720
ethyl 2-amino-2-methyl-3-(7H-purin-6-ylsulfanyl)propanoate
CID 55053300
2-(7H-purin-6-ylsulfanyl)hexanoic acid
CID 113373516
(2R)-2-(7H-purin-6-ylsulfanyl)propanoic acid
CID 7644851
methyl 2-amino-2-methyl-4-(7H-purin-6-ylsulfanyl)pentanoate
CID 64703508
(2R)-2-(7H-purin-6-ylsulfanyl)propanoate
CID 7644850
1-(7H-purin-6-ylsulfanyl)pentan-2-one
CID 62255400
diethyl (2S)-2-[5-(7H-purin-6-ylsulfanyl)pentanoylamino]butanedioate
CID 101132373
diethyl 2-(5-amino-6-chloropyrimidin-4-yl)sulfanylpropanedioate
CID 15852256
dodecyl 2-(7H-purin-6-ylsulfanyl)acetate
CID 71296379
ethyl 3,5-dinitro-4-(7H-purin-6-ylsulfanyl)benzoate
CID 3938430
6-(2-methylbutan-2-ylsulfanyl)-7H-purine
CID 3457706

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(7H-purin-6-ylsulfanyl)propanedioate?
The IUPAC name of diethyl 2-(7H-purin-6-ylsulfanyl)propanedioate (CID 134066807) is diethyl 2-(7H-purin-6-ylsulfanyl)propanedioate.
What is the SMILES notation for diethyl 2-(7H-purin-6-ylsulfanyl)propanedioate?
The canonical SMILES for diethyl 2-(7H-purin-6-ylsulfanyl)propanedioate is CCOC(=O)C(Sc1ncnc2nc[nH]c12)C(=O)OCC.
What is the InChIKey of diethyl 2-(7H-purin-6-ylsulfanyl)propanedioate?
The InChIKey is GTKMCQDHMHVQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-3-19-11(17)8(12(18)20-4-2)21-10-7-9(14-5-13-7)15-6-16-10/h5-6,8H,3-4H2,1-2H3,(H,13,14,15,16).
What are the key properties of diethyl 2-(7H-purin-6-ylsulfanyl)propanedioate?
diethyl 2-(7H-purin-6-ylsulfanyl)propanedioate has a molecular weight of 310.34 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(7H-purin-6-ylsulfanyl)propanedioate is sourced from PubChem (CID 134066807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).