ethane;8-methylsulfanyl-7H-purine-2-carboxylic acid

C11H18N4O2S — CID 145294968

IUPACethane;8-methylsulfanyl-7H-purine-2-carboxylic acid
SMILESCC.CC.CSc1nc2nc(C(=O)O)ncc2[nH]1
InChIInChI=1S/C7H6N4O2S.2C2H6/c1-14-7-9-3-2-8-5(6(12)13)10-4(3)11-7;2*1-2/h2H,1H3,(H,12,13)(H,8,9,10,11);2*1-2H3
InChIKeyFYNZBIUCPUXDTL-UHFFFAOYSA-N
MW270.36 g/mol
LogP2.83
Rot. Bonds2

About ethane;8-methylsulfanyl-7H-purine-2-carboxylic acid

ethane;8-methylsulfanyl-7H-purine-2-carboxylic acid (PubChem CID 145294968) has the molecular formula C11H18N4O2S and a molecular weight of 270.36 g/mol. Its IUPAC name is ethane;8-methylsulfanyl-7H-purine-2-carboxylic acid.

Molecular Properties

Compound Nameethane;8-methylsulfanyl-7H-purine-2-carboxylic acid
PubChem CID145294968
Molecular FormulaC11H18N4O2S
Molecular Weight270.36 g/mol
Exact Mass270.12
IUPAC Nameethane;8-methylsulfanyl-7H-purine-2-carboxylic acid
SMILESCC.CC.CSc1nc2nc(C(=O)O)ncc2[nH]1
InChIInChI=1S/C7H6N4O2S.2C2H6/c1-14-7-9-3-2-8-5(6(12)13)10-4(3)11-7;2*1-2/h2H,1H3,(H,12,13)(H,8,9,10,11);2*1-2H3
InChIKeyFYNZBIUCPUXDTL-UHFFFAOYSA-N
XLogP2.83
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethane;8-methylsulfanyl-7H-purine-2-carboxylic acid?
The IUPAC name of ethane;8-methylsulfanyl-7H-purine-2-carboxylic acid (CID 145294968) is ethane;8-methylsulfanyl-7H-purine-2-carboxylic acid.
What is the SMILES notation for ethane;8-methylsulfanyl-7H-purine-2-carboxylic acid?
The canonical SMILES for ethane;8-methylsulfanyl-7H-purine-2-carboxylic acid is CC.CC.CSc1nc2nc(C(=O)O)ncc2[nH]1.
What is the InChIKey of ethane;8-methylsulfanyl-7H-purine-2-carboxylic acid?
The InChIKey is FYNZBIUCPUXDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O2S.2C2H6/c1-14-7-9-3-2-8-5(6(12)13)10-4(3)11-7;2*1-2/h2H,1H3,(H,12,13)(H,8,9,10,11);2*1-2H3.
What are the key properties of ethane;8-methylsulfanyl-7H-purine-2-carboxylic acid?
ethane;8-methylsulfanyl-7H-purine-2-carboxylic acid has a molecular weight of 270.36 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;8-methylsulfanyl-7H-purine-2-carboxylic acid is sourced from PubChem (CID 145294968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).