9-sulfanylpurine-8-carbaldehyde

C6H4N4OS — CID 175186924

IUPAC9-sulfanylpurine-8-carbaldehyde
SMILESO=Cc1nc2cncnc2n1S
InChIInChI=1S/C6H4N4OS/c11-2-5-9-4-1-7-3-8-6(4)10(5)12/h1-3,12H
InChIKeyQSKXYABLNXSIGW-UHFFFAOYSA-N
MW180.19 g/mol
LogP0.33
Rot. Bonds1

About 9-sulfanylpurine-8-carbaldehyde

9-sulfanylpurine-8-carbaldehyde (PubChem CID 175186924) has the molecular formula C6H4N4OS and a molecular weight of 180.19 g/mol. Its IUPAC name is 9-sulfanylpurine-8-carbaldehyde.

Molecular Properties

Compound Name9-sulfanylpurine-8-carbaldehyde
PubChem CID175186924
Molecular FormulaC6H4N4OS
Molecular Weight180.19 g/mol
Exact Mass180.01
IUPAC Name9-sulfanylpurine-8-carbaldehyde
SMILESO=Cc1nc2cncnc2n1S
InChIInChI=1S/C6H4N4OS/c11-2-5-9-4-1-7-3-8-6(4)10(5)12/h1-3,12H
InChIKeyQSKXYABLNXSIGW-UHFFFAOYSA-N
XLogP0.33
TPSA60.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.19
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-sulfanylpurine-8-carbaldehyde?
The IUPAC name of 9-sulfanylpurine-8-carbaldehyde (CID 175186924) is 9-sulfanylpurine-8-carbaldehyde.
What is the SMILES notation for 9-sulfanylpurine-8-carbaldehyde?
The canonical SMILES for 9-sulfanylpurine-8-carbaldehyde is O=Cc1nc2cncnc2n1S.
What is the InChIKey of 9-sulfanylpurine-8-carbaldehyde?
The InChIKey is QSKXYABLNXSIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N4OS/c11-2-5-9-4-1-7-3-8-6(4)10(5)12/h1-3,12H.
What are the key properties of 9-sulfanylpurine-8-carbaldehyde?
9-sulfanylpurine-8-carbaldehyde has a molecular weight of 180.19 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-sulfanylpurine-8-carbaldehyde is sourced from PubChem (CID 175186924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).