methyl 2-methyl-4-(7H-purin-6-ylsulfanyl)but-2-enoate

C11H12N4O2S — CID 77075022

IUPACmethyl 2-methyl-4-(7H-purin-6-ylsulfanyl)but-2-enoate
SMILESCOC(=O)C(C)=CCSc1ncnc2nc[nH]c12
InChIInChI=1S/C11H12N4O2S/c1-7(11(16)17-2)3-4-18-10-8-9(13-5-12-8)14-6-15-10/h3,5-6H,4H2,1-2H3,(H,12,13,14,15)
InChIKeyZJGOEQCCQXLTNB-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.56
Rot. Bonds4

About methyl 2-methyl-4-(7H-purin-6-ylsulfanyl)but-2-enoate

methyl 2-methyl-4-(7H-purin-6-ylsulfanyl)but-2-enoate (PubChem CID 77075022) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is methyl 2-methyl-4-(7H-purin-6-ylsulfanyl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(7H-purin-6-ylsulfanyl)but-2-enoate
PubChem CID77075022
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Namemethyl 2-methyl-4-(7H-purin-6-ylsulfanyl)but-2-enoate
SMILESCOC(=O)C(C)=CCSc1ncnc2nc[nH]c12
InChIInChI=1S/C11H12N4O2S/c1-7(11(16)17-2)3-4-18-10-8-9(13-5-12-8)14-6-15-10/h3,5-6H,4H2,1-2H3,(H,12,13,14,15)
InChIKeyZJGOEQCCQXLTNB-UHFFFAOYSA-N
XLogP1.56
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(7H-purin-6-ylsulfanyl)but-2-enoate?
The IUPAC name of methyl 2-methyl-4-(7H-purin-6-ylsulfanyl)but-2-enoate (CID 77075022) is methyl 2-methyl-4-(7H-purin-6-ylsulfanyl)but-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-(7H-purin-6-ylsulfanyl)but-2-enoate?
The canonical SMILES for methyl 2-methyl-4-(7H-purin-6-ylsulfanyl)but-2-enoate is COC(=O)C(C)=CCSc1ncnc2nc[nH]c12.
What is the InChIKey of methyl 2-methyl-4-(7H-purin-6-ylsulfanyl)but-2-enoate?
The InChIKey is ZJGOEQCCQXLTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-7(11(16)17-2)3-4-18-10-8-9(13-5-12-8)14-6-15-10/h3,5-6H,4H2,1-2H3,(H,12,13,14,15).
What are the key properties of methyl 2-methyl-4-(7H-purin-6-ylsulfanyl)but-2-enoate?
methyl 2-methyl-4-(7H-purin-6-ylsulfanyl)but-2-enoate has a molecular weight of 264.31 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(7H-purin-6-ylsulfanyl)but-2-enoate is sourced from PubChem (CID 77075022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).