ethyl 4-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanoate

C11H14N4O3S — CID 135891893

IUPACethyl 4-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanoate
SMILESCCOC(=O)CCCSc1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C11H14N4O3S/c1-2-18-7(16)4-3-5-19-11-14-9-8(10(17)15-11)12-6-13-9/h6H,2-5H2,1H3,(H2,12,13,14,15,17)
InChIKeyQSKVALZPILNZLP-UHFFFAOYSA-N
MW282.32 g/mol
LogP1.08
Rot. Bonds6

About ethyl 4-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanoate

ethyl 4-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanoate (PubChem CID 135891893) has the molecular formula C11H14N4O3S and a molecular weight of 282.32 g/mol. Its IUPAC name is ethyl 4-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 4-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanoate
PubChem CID135891893
Molecular FormulaC11H14N4O3S
Molecular Weight282.32 g/mol
Exact Mass282.08
IUPAC Nameethyl 4-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanoate
SMILESCCOC(=O)CCCSc1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C11H14N4O3S/c1-2-18-7(16)4-3-5-19-11-14-9-8(10(17)15-11)12-6-13-9/h6H,2-5H2,1H3,(H2,12,13,14,15,17)
InChIKeyQSKVALZPILNZLP-UHFFFAOYSA-N
XLogP1.08
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanoate?
The IUPAC name of ethyl 4-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanoate (CID 135891893) is ethyl 4-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanoate.
What is the SMILES notation for ethyl 4-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanoate?
The canonical SMILES for ethyl 4-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanoate is CCOC(=O)CCCSc1nc2nc[nH]c2c(=O)[nH]1.
What is the InChIKey of ethyl 4-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanoate?
The InChIKey is QSKVALZPILNZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O3S/c1-2-18-7(16)4-3-5-19-11-14-9-8(10(17)15-11)12-6-13-9/h6H,2-5H2,1H3,(H2,12,13,14,15,17).
What are the key properties of ethyl 4-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanoate?
ethyl 4-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanoate has a molecular weight of 282.32 g/mol, XLogP of 1.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(6-oxo-1,7-dihydropurin-2-yl)sulfanyl]butanoate is sourced from PubChem (CID 135891893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).